School of Chemistry & Biochemistry - Thapar Institute of Engineering and Technology

Dr. Bhupesh Goyal

Associate Professor

Specialization

Protein folding and misfolding, molecular modeling

Email

bhupesh@thapar.edu

Specialization

Protein folding and misfolding, molecular modeling

Email

bhupesh@thapar.edu

Bhupesh Goyal, Ph.D.

Associate Professor, Department of Chemistry and Biochemistry

Thapar Institute of Engineering & Technology (Deemed to be University)

Patiala–147004, Punjab, India

Email: bhupesh@iitbombay.org, bhupesh@thapar.edu; Mobile: 9988110514

EDUCATION

Degree	Institute/University	Year	Result
Ph.D. (Computational and Bioorganic Chemistry)	Department of Chemistry, IIT Bombay, Mumbai	2012	CPI 9.33
M.Sc. (Honours School) Chemistry	Department of Chemistry, Panjab University, Chandigarh	2006	73.7%
B.Sc. (Honours School) Chemistry	Department of Chemistry, Panjab University, Chandigarh	2004	72.1%

TEACHING AND RESEARCH EXPERIENCE

Name of the Institution	Position	From	To	Courses taught/ Research work
Thapar Institute of Engineering & Technology, Patiala, Punjab	Associate Professor, Department of Chemistry & Biochemistry	2024	Continuing	Chemistry, Stereochemistry and Photochemistry, Chemistry Lab
Thapar Institute of Engineering & Technology, Patiala, Punjab	Assistant Professor, School of Chemistry & Biochemistry	2017	2024	Chemical Biology, Stereochemistry and Photochemistry, Synthetic and Natural Polymers, Organic Reaction Mechanisms, Organic Chemistry, Applied Chemistry, Electrochemistry and Thermodynamics, Applied Chemistry Lab
Sri Guru Granth Sahib World University Fatehgarh Sahib, Punjab	Assistant Professor, Department of Chemistry	2013	2017	Topics in Chemistry, Organic Reaction Mechanism & Stereochemistry, Organic Reactions & Rearrangements, Bioorganic Chemistry, Biochemistry, Applied Chemistry, Physical Chemistry lab, Applied Chemistry Lab
Central University of Punjab, Bathinda, Punjab	Assistant Professor (contractual), Centre for Computational Sciences	2013	2013	Contributed in the drafting of syllabus for M.Sc. in Computational Sciences
Arizona State University, Tempe, USA	Postdoctoral Scholar, Department of Chemistry & Biochemistry	2012	2013	Synthesis and characterization of membrane soluble peptides to study protein protein interactions in the membrane
Indian Institute of Technology Bombay, Mumbai	Teaching Assistant, Department of Chemistry	2008	2009	B. Tech. Theory Course (CH-102 T) (Organic) & B. Tech. Laboratory Course (CH-117 L)
Ranbaxy Research Laboratories, Gurgaon	Trainee Chemist, Medicinal Chemistry Department	2006	2007	Design and synthesis of biologically active small molecules using parallel synthesis

RESEARCH PROJECTS SUBMITTED/RECEIVED IN THE PAST AND/ONGOING PROJECTS

Awarded a proposal of ~ Rs. 58,00,000/- on the topic “Peptide-metal chelator conjugates as potential therapeutic candidates for multifaceted amyloid-β toxicity in Alzheimer’s disease” submitted as Co–PI under the Core Research Grant (CRG) scheme by SERB in February 2024.

Awarded a research proposal of Rs. 38,61,000/- on the topic “Combined computational and biophysical approaches to evaluate new multifunctional modulators of amylin/Cu²⁺–mediated amylin aggregation” under the CRG scheme by SERB in February 2023.

Awarded a research proposal of Rs. 14,93,000/- on the topic “Integrating in silico and in vitro approaches to design and develop novel peptides as potential inhibitors against human islet amyloid polypeptide fibrillation in type 2 diabetes” under the CSIR research grant scheme during 2021 –2024.

Awarded a research proposal of Rs. 14,30,000/- on the topic “Computational scrutiny of the mechanism of amyloid-β peptide aggregation” under the start-up research grant scheme by SERB-DST during 2014–2017.

AWARDS AND RECOGNITIONS

S. No.	Name of Award	Awarding Agency	Year
1.	Selected for the best oral presentation award on the topic “*How a di-triazole derivative blocks Alzheimer’s Aβ peptide aggregation and destabilizes protofibril structure: Insights from molecular simulations” at International Conference on Structural Biology and Drug Design (ICSBDD-2023)* held at University School of Biotechnology, Gautam Buddha University, Greater Noida, October 11-12, 2023	University School of Biotechnology, Gautam Buddha University, Greater Noida	2023
2.	Selected for the best poster award on the topic “*Identification of potential inhibitors against β2m aggregation in Dialysis-related amyloidosis by computational screening and molecular dynamics simulations” at 88th Annual Meeting of the Society of Biological Chemists, India (SBCI-2019) and conference on Advances at the Interface of Biology & Chemistry at BARC, Mumbai, Nov. 1- 3, 2019*	Society of Biological Chemists (SBCI), India	2019
3.	Recognised by Royal Society of Chemistry editors as an Outstanding Reviewer for RSC Advances in 2018	Royal Society of Chemistry, UK	2018
4.	Nominated by Indian Science Congress Association (ISCA), Patiala-Chapter for a poster presentation on the topic entitled “*Present scenario and recent developments in Alzheimer’s disease research” in the “Science Communicators Meet (9th Rastriya Vigyan Sancharak Sammelan) during 103rd Session of the Indian Science Congress” at University of Mysore, Mysuru, Jan 3–7, 2016*	Indian Science Congress Association (ISCA), Patiala-Chapter	2016
5.	Invited Lecture on the topic *“Understanding the role of molecular dynamics simulations in computer-aided drug design”* during the 46^th workshop entitled *“Application of Molecular Dynamics Simulation in Molecular Modelling & Drug Designing”, at Biotech Park in Biotechnology City, Lucknow, promoted by Department of Biotechnology, Govt. of India* and Department of Science & Technology, Govt. of U.P. during Feb 26–28, 2015	Biotech Park in Biotechnology City, Lucknow, promoted by Department of Biotechnology, Govt. of India and Department of Science & Technology, Govt. of U.P.	2015
6.	Selected for “*Winter School on Computational Chemistry” conducted by UGC-Networking Resource Centre, School of Chemistry, University of Hyderabad* during Dec 29, 2014–Jan 10, 2015	UGC-Networking Resource Centre, School of Chemistry, University of Hyderabad	2015
7.	Selected for the *Science Academies Refresher Course* on "Bioinformatics in Modern Biology" during May 5–17, 2014 at School of Life Sciences, Manipal University, Manipal.	School of Life Sciences, Manipal University, Manipal	2014
8.	Awarded Start-Up Research Grant (Young Scientists) of Rs. 14.30 lakhs on the “Computational Scrutiny of the Mechanism of Amyloid β-Peptide Aggregation” by Science and Engineering Research Board (SERB), Govt. of India in March, 2014	Science and Engineering Research Board (SERB), Govt. of India	2014
9.	Awarded postdoctoral research fellowship at the Center for Bio-inspired Solar Fuel Production, an Energy Frontier Research Center sponsored by the U.S. Department of Energy, at Department of Chemistry & Biochemistry, Arizona State University, Tempe, USA during 2012-2013	U.S. Department of Energy, at Department of Chemistry & Biochemistry, Arizona State University, Tempe, USA	2012
10.	Awarded *Foreign Travel Grant* for a poster presentation in *242nd American Chemical Society National Meeting & Exposition, Denver, Colorado, USA* during Aug. 28–Sept. 01, 2011	DST, New Delhi, CSIR, New Delhi & DBT, New Delhi	2011
11.	Awarded senior research fellowship by Council of Scientific & Industrial Research (CSIR), New Delhi in 2009 at Department of Chemistry, IIT Bombay, Mumbai.	CSIR-UGC, New Delhi, India	2009
12.	Awarded junior research fellowship by Council of Scientific & Industrial Research (CSIR), New Delhi in 2007 at Department of Chemistry, IIT Bombay, Mumbai.	CSIR-UGC, New Delhi, India	2007
13.	*Summer visiting student-fellow* of the *Indian Academy of Sciences* under the supervision of Prof. Y. D. Vankar, Department of Chemistry, IIT Kanpur, India. (May 2005 – July 2005)	Indian Academy of Sciences	2005
14.	Rank 1 in B.Sc. (Honours School) IIIrd year at Department of Chemistry, Panjab University, Chandigarh, India	Department of Chemistry, Panjab University, Chandigarh	2004
15.	Merit Certificate under National Scholarship Scheme in March 1998	Govt. of Punjab	1998

PEER-REVIEWED PUBLICATIONS

Total Publications: 56; Citations (Google Scholar, 25-08-2024): 1298; h-index (Google Scholar, 25-08-2024): 18

Cumulative Impact Factor: 233.098; Avg. IF/publication: 4.162

S. No.	Author(s)	Title	Name of Journal	Vol	Page	Year	Impact factor
1.	Dabas, A.; Goyal, B.*	Structural reorganization mechanism of the Aβ₄₂ fibril mediated by N-substituted oligopyrrolamide ADH-353	ACS Chemical Neuroscience	15	DOI: 10.1021/acschemneuro.4c00253	2024	5.0
2.	Manchanda, A.; Goyal, B.*	Deciphering the impact of F23L mutation on the aggregation propensity of human islet amyloid polypeptide using molecular simulations	Journal of Molecular Liquids	411	125775	2024	6.0
3.	Singh, K.; Kaur, A.; Goyal, B.; Goyal, D.	Harnessing the therapeutic potential of peptides for synergistic treatment of Alzheimer’s disease by targeting Aβ aggregation, metal-mediated Aβ aggregation, cholinesterase, tau degradation, and oxidative stress	ACS Chemical Neuroscience	15	2545–2564	2024	5.0
4.	Kaur, A.; Mankoo, O.K.; Rani, D.; Priyadarshi, N.; Goyal, D.; Singhal, N.K.; Goyal, B.*	Exploring the impact of C-terminal based pentapeptides on the disassembly of Aβ₄₂ fibrils	ChemMedChem	Accepted	e202400486	2024	3.4
5.	Garg, M.; Sharma, D.; Kaur, G.; Rawat, J.; Goyal, B.; Kumar, S.; Kumar, R.*	Factor defining the effects of tetraalkylammonium chloride on stability, folding, and dynamics of horse cytochrome c	International Journal of Biological Macromolecules	276	133713	2024	8.2
6.	Kaur, G.; Mankoo, O.K.; Kaur, A.; Goyal, D.; Goyal, B.	Insights into the baicalein-induced destabilization of LS-shaped Aβ₄₂ protofibrils using computer simulations	Physical Chemistry Chemical Physics	26	16674-16686	2024	3.3
7.	Mehta, T.; Goyal, B.*	Delineating the impact of N21D mutation on the conformational preferences and structural transitions in human islet amyloid polypeptide	Journal of Molecular Liquids	401	124528	2024	6.0
8.	Garg, M.; Kaur, A.; Goyal, B.; Rawat, J.; Kumar, R.*	Determinants for 1-alkyl-3-methylimidazolium chloride-induced modulation of thermodynamic stability and co-association dynamics of horse ferrocytochrome c	Journal of Molecular Liquids	398	124227	2024	6.0
9.	Kaur, G.; Mankoo, O.K.; Goyal, D.; Goyal, B.	Unveiling how hydroxytyrosol destabilizes α–Syn oligomers using molecular simulations	Journal of Physical Chemistry B	127	5620–5632	2023	3.3
10.	Mann, S.; Kaur, A.; Kaur, A.; Priyadarshi, N.; Goyal, B.; Singhal, N. K.; Goyal, D.*	Triazole–peptide conjugate as modulator of Aβ–aggregation, metal–mediated Aβ–aggregation and cytotoxicity	ACS Chemical Neuroscience	14	1631-1645	2023	5.0
11.	Kaur, A.; Goyal, B.*	In silico design and identification of new peptides for mitigating hIAPP aggregation in type 2 diabetes	Journal of Biomolecular Structure and Dynamics	10.1080/07391102.2023.2254411		2023	4.4
12.	Kaur, G.; Goyal, B.*	Insights into the interaction mechanism of boceprevir with SARS-CoV‑2 main protease	ChemistrySelect	8	e202301415	2023	2.1
13.	Kaur, A.; Goyal, B.*	Identification of new pentapeptides as potential inhibitors of amyloid–β₄₂ aggregation using virtual screening and molecular dynamics simulations	Journal of Molecular Graphics and Modelling	124	108558	2023	2.9
14.	Mankoo, O. K.; Kaur, A.; Goyal, D.; Goyal, B.	Unravelling the destabilization potential of Ellagic acid on α-Synuclein fibrils using molecular dynamics simulations	Physical Chemistry Chemical Physics	25	8128–8143	2023	3.3
15.	Gupta, R.; Singh, V.; Sarawagi, N.; Kaur, G.; Kaur, R.; Priyadarshi, N.; Rishi, V.; Goyal, B.; Mishra, P. P.; Singhal, N. K.*	Salmonella typhimurium detection and ablation using OmpD specific aptamer with non-magnetic and magnetic graphene oxide	Biosensors and Bioelectronics	234	115354	2023	12.6
16.	Garg, P.; Priyadarshi, N.; Ambule, M.; Kaur, G.; Kaul, S.; Gupta, R.; Sagar, P.; Bajaj, G.; Yadav, B.; Rishi, V.; Goyal, B.; Srivastava, A. K.; Singhal, N. K.	Multiepitope glycan based laser assisted fluorescent nanocomposite with dual functionality for sensing and ablation of Pseudomonas aeruginosa	Nanoscale	15	15179–15195	2023	6.7
17.	Kaur, R.; Narang, S. S.; Singh, P.; Goyal, B.*	Structural and molecular insights into tacrine-benzofuran hybrid induced inhibition of amyloid-β peptide aggregation and BACE1 activity	Journal of Biomolecular Structure and Dynamics	41	13211–13227	2023	4.4
18.	Kaur, G.; Goyal, B.*	Deciphering the molecular mechanism of inhibition of β-secretase (BACE1) activity by a 2-amino-imidazol-4-one derivative	ChemistrySelect	7	e202202561	2022	2.1
19.	Singh, K.; Kaur, A.; Goyal, D.; Goyal, B.	Mechanistic insights into the mitigation of Aß aggregation and protofibril destabilization by a D–enantiomeric decapeptide rk10	Physical Chemistry Chemical Physics	24	21975–21994	2022	3.3
20.	Kaur, R.; Saini, R. K.; Singh, P.; Goyal, B.*	Unveiling the inhibitory mechanism of peptidomimetic inhibitor against Aβ₄₂ aggregation and protofibril disaggregation by molecular dynamics	Journal of Molecular Liquids	335	116474	2021	6.0
21.	Garg, M.; Kumar, S., Kaur, A.; Goyal, B.; Kumar, R.*	Effect of imidazolium based ionic liquids on CO-association dynamics and thermodynamic stability of Ferrocytochrome c	Biophysical Chemistry	268	106497	2021	3.8
22.	Saini, R. K.; Goyal, D.; Goyal, B.	Targeting human islet amyloid polypeptide aggregation and toxicity in type 2 diabetes: An overview of peptide-based inhibitors	Chemical Research in Toxicology	33	2719–2738	2020	4.1
23.	Shuaib, S.; Saini, R. K.; Goyal, D.; Goyal, B.*	Impact of K16A and K28A mutation on the structure and dynamics of amyloid-β₄₂peptide in Alzheimer's disease: Key insights from molecular dynamics simulations	Journal of Biomolecular Structure and Dynamics	38	708–721	2020	4.4
24.	Narang, S. S.; Goyal, D.; Goyal, B.*	Inhibition of Alzheimer's amyloid-β₄₂ peptide aggregation by a bi-functional bistryptoline triazole: Key insights from molecular dynamics simulations	Journal of Biomolecular Structure and Dynamics	38	1598–1611	2020	4.4
25.	Kaur, A.; Kaur, A.; Goyal, D.; Goyal, B.	How does the mono-triazole derivative modulate Aβ₄₂aggregation and disrupt a protofibril structure: Insights from molecular dynamics simulations	ACS Omega	5	15606–15619	2020	4.1
26.	Narang, S. S.; Shuaib, S.; Goyal, D.; Goyal, B.*	In silico-guided identification of potential inhibitors against β₂m aggregation in dialysis-related amyloidosis	Journal of Biomolecular Structure and Dynamics	38	3927–3941	2020	4.4
27.	Kaur, A.; Goyal, B.*	Deciphering the inhibitory mechanism of hIAPP-derived fragment peptide against hIAPP aggregation in type 2 diabetes	ChemistrySelect	5	13341–13350	2020	2.1
28.	Kaur, A.; Goyal, D.; Goyal, B.	An α-helix mimetic oligopyridylamide, ADH-31, modulates Aβ₄₂ monomer aggregation and destabilizes protofibril structures: Insights from molecular dynamics simulations	Physical Chemistry Chemical Physics	22	28055–28073	2020	3.3
29.	Saini, R. K.; Shuaib, S.; Goyal, D.; Goyal, B.	Impact of mutations on the conformational transition from α-helix to β-sheet structures in Arctic-type Aβ₄₀: Insights from molecular dynamics	ACS Omega	5	23219–23228	2020	4.1
30.	Goyal, B.; Goyal, D.	Targeting the dimerization of the main protease of coronaviruses: A potential broad-spectrum therapeutic strategy	ACS Combinatorial Science	22	297–305	2020	3.903
31.	Kaur, A.; Shuaib, S.; Goyal, D.; Goyal, B.	Interactions of a multifunctional di-triazole derivative with Alzheimer’s Aβ₄₂ monomer and Aβ₄₂ protofibril: a systematic molecular dynamics study.	Physical Chemistry Chemical Physics	22	1543–1556	2020	3.3
32.	Saini, R. K.; Thakur, H.; Goyal, B.*	Effect of Piedmont mutation (L34V) on the structure, dynamics, and aggregation of Alzheimer's Aβ₄₀ peptide	Journal of Molecular Graphics and Modelling	97	107571	2020	2.9
33.	Narang, S. S.; Goyal, D.; Goyal, B.*	Molecular insights into the inhibitory mechanism of bi-functional bis-tryptoline triazole against β-secretase (BACE1) enzyme	Amino Acids	51	1593–1607	2019	3.5
34.	Kaur, A.; Narang, S. S.; Kaur, A.; Mann, S.; Priyadarshi, N.; Goyal, B.; Singhal, N. K.; Goyal, D.*	Multifunctional mono-triazole derivatives inhibit Aβ₄₂ aggregation and Cu²⁺-mediated Aβ₄₂ aggregation and protect against Aβ₄₂-induced cytotoxicity	Chemical Research in Toxicology	32	1824–1839	2019	4.1
35.	Kaur, A.; Mann, S.; Kaur, A.; Priyadarshi, N.; Goyal, B.; Singhal, N. K.; Goyal, D.*	Multi-target-directed triazole derivatives as promising agents for the treatment of Alzheimer's disease	Bioorganic Chemistry	87	572–584	2019	5.1
36.	Shuaib, S.; Narang, S. S.; Goyal, D.; Goyal, B.*	Computational design and evaluation of β-sheet breaker peptides for destabilizing Alzheimer's amyloid-β₄₂ protofibrils	Journal of Cellular Biochemistry	120	17935–17950	2019	4.0
37.	Saini, R. K.; Shuaib, S.; Goyal, D.; Goyal, B.*	Insights into the inhibitory mechanism of a resveratrol and clioquinol hybrid against Aβ₄₂ aggregation and protofibril destabilization: A molecular dynamics simulation study	Journal of Biomolecular Structure and Dynamics	37	3183–3197	2019	4.4
38.	Goyal, D.; Kaur, A.; Goyal, B.	Benzofuran and indole: A promising scaffold for drug development in Alzheimer’s disease	ChemMedChem	13	1275–1299	2018	3.4
39.	Saini, R. K.; Shuaib, S.; Goyal, D.; Goyal, B.*	Molecular insights into the effect L17A/F19A double mutation on the structure and dynamics of Aβ₄₀: A molecular dynamics simulation study	Journal of Cellular Biochemistry	119	8949–8961	2018	4.0
40.	Shuaib, S.; Goyal, B.*	Scrutiny of the mechanism of small molecule inhibitor preventing conformational transition of amyloid-β₄₂ monomer: insights from molecular dynamics simulations	Journal of Biomolecular Structure and Dynamics	36	663–678	2018	4.4
41.	Narang, S. S.; Shuaib, S.; Goyal, D.; Goyal, B.*	Assessing the effect of D59P mutation in the DE loop region in amyloid aggregation propensity of β₂-microglobulin: A molecular dynamics simulation study	Journal of Cellular Biochemistry	119	782–792	2017	4.0
42.	Saini, R. K.; Shuaib, S.; Goyal, B.*	Molecular insights into Aβ₄₂ protofibril destabilization with a fluorinated compound D744: A molecular dynamics simulation study	Journal of Molecular Recognition	30	e2656	2017	2.7
43.	Shuaib, S.; Saini, R. K.; Goyal, D.; Goyal, B.*	Insights into the inhibitory mechanism of dicyanovinyl-substituted J147 derivative against Aβ₄₂ aggregation and protofibril destabilization: A molecular dynamics simulation study	ChemistrySelect	2	1645–1657	2017	2.1
44.	Goyal, D.; Shuaib, S.; Mann, S.;, Goyal, B.	Rationally designed peptides and peptidomimetics as inhibitors of amyloid-β (Aβ) aggregation: potential therapeutics of Alzheimer's disease	ACS Combinatorial Science	19	55–80	2017	3.903
45.	Narang, S. S.; Shuaib, S.; Goyal, B.*	Molecular insights into the inhibitory mechanism of rifamycin SV against β₂–microglobulin aggregation: A molecular dynamics simulation study	International Journal of Biological Macromolecules	102	1025–1034	2017	8.2
46.	Srivastava, K. R.; Goyal, B.*; Kumar, A.; Durani, S.	Scrutiny of electrostatic driven conformational ordering of polypeptide chain in DMSO: A study with model oligopeptide	RSC Advances	7	27981–27991	2017	3.9
47.	Goyal, B.; Srivastava, K. R.; Durani, S.	N-terminal diproline and charge group effects on the stabilization of helical conformation in alanine-based short peptides: CD studies with water and methanol as solvent	Journal of Peptide Science	23	431–437	2017	2.1
48.	Goyal, B.; Kumar, A.; Srivastava, K. R.; Durani, S.	Scrutiny of chain-length and N-terminal effects in α-helix folding: A molecular dynamics study on polyalanine peptides	Journal of Biomolecular Structure and Dynamics	35	1923–1935	2017	4.4
49.	Goyal, B.; Srivastava, K. R.; Durani, S.	Examination of the effect of N‐terminal diproline and charged side chains on the stabilization of helical conformation in alanine–based short peptides: A molecular dynamics study	ChemistrySelect	1	6321– 6327	2016	2.1
50.	Goyal, B.; Srivastava, K. Kumar, A.; R.; Patwari, G. N.; Durani, S.	Probing the role of electrostatics of polypeptide main-chain in protein folding by perturbing N-terminal residue stereochemistry: DFT study with oligoalanine models	RSC Advances	6	113611 – 113619	2016	3.9
51.	Goyal, B.; Kumar, A.; Srivastava, K. R.; Durani, S.	Computational scrutiny of the effect of N-terminal proline and residue stereochemistry in the nucleation of α-helix fold	RSC Advances	6	74162–74176	2016	3.9
52.	Goyal, B.; Srivastava, K. R.; Patel, K.; Durani, S.	Modulation of β-hairpin peptide self-assembly: A twenty-residue poly-L β-hairpin modified rationally as a mixed-L,D hydrolase	ChemistrySelect	1	2050–2057	2016	2.1
53.	Goyal, B.; Patel, K.; Srivastava, K. R.; Durani, S.	De novo design of stereochemically-bent sixteen-residue β-hairpin as a hydrolase mimic	RSC Advances	5	105400–105408	2015	3.9
54.	Shinde, S.; Binder, J.; Goyal, B.; Woodrum, B.; Munari, S. D.; Levitus, M.; Ghirlanda, G.	A designed buried salt bridge modulates heterodimerization of a membrane peptide	Biopolymers	106	437–443	2014	2.592
55.	Srivastava, K. R.; Kumar, A.; Goyal, B.; Durani, S.*	Stereochemistry and solvent role in protein folding: spectroscopic and molecular dynamics studies of poly-L and alternating-L,D homopolypeptides in DMSO	The Journal of Physical Chemistry B	115	6700–6708	2011	3.3
56.	Patel, K.; Goyal, B.; Kumar, A.; Kishore, N.; Durani, S.*	Cured of “stickiness”, poly-L β-hairpin is promoted with LL-to-DD mutation as a protein and a hydrolase mimic	The Journal of Physical Chemistry B	114	16887–16893	2010	3.3

BOOK CHAPTERS

Kaur, G.; Goyal, D.*; Goyal, B.* Computational modeling of MAO inhibitors as anti-Alzheimer agents. In Computational Modeling of Drugs Against Alzheimer’s Disease Edition 2, Roy, K., Ed.; Neuromethods, Springer, 2023, 203, pp 325–353.

Goyal, D.*; Goyal, B.* Solid phase peptide synthesis. In De Novo Peptide Design: Principles and Applications, Ist ed.; Ramakrishnan, V.; Patel, K.; Goyal, R., Eds.; Elsevier, 2022, pp 57–77.

LIST OF Ph.D. THESIS SUPERVISION

Name of Student	Year of Completion	Supervisor / Co-supervisor	Title of Thesis
Suniba Shuaib	Ph.D. awarded (Oct. 2018)	Supervisor	Computational design of novel inhibitors against amyloid-β peptide aggregation Present affiliation: Biotech Analyst at SGS Canada, Mississauga, Ontario, Canada
Simranjeet Singh Narang	Ph.D. awarded (Sept. 2019)	Supervisor	In silico design of novel inhibitors against amyloidogenic fragments of human β2-microglobulin
Anupamjeet Kaur	Ph.D. awarded (Aug. 2022)	Co-supervisor	Design, synthesis and evaluation of multitarget directed ligands in Alzheimer’s disease treatment
Rajdeep Kaur	Ph.D. awarded (March 2023)	Co-supervisor	Computational studies of inhibitors against Aβ aggregation and β-secretase (BACE1) enzyme in Alzheimer's disease
Rajneet Kaur Saini	Ph.D. awarded (May 2023)	Co-supervisor	Molecular insight into the inhibitory mechanism of small molecules against Aβ aggregation and evaluation of novel inhibitors against Aβ aggregation in Alzheimer's disease
Apneet Kaur	Ph.D. awarded (July 2024)	Supervisor	Computational design and evaluation of novel peptide inhibitors against amyloid aggregation in type 2 diabetes mellitus and Alzheimer’s disease
Gurmeet Kaur	Ongoing (July 2019 onwards)	Supervisor	Deciphering the inhibitory mechanism and in silico identification of potential inhibitors against BACE1 and SARS−CoV−2 M^pro enzymes
Anisha	Ongoing (July 2019 onwards)	Supervisor	Molecular insights into the inhibitory mechanism and in silico identification of potential small molecule inhibitors of hIAPP aggregation in T2D
Tanishka	Ongoing (July 2019 onwards)	Supervisor	Computational design and evaluation of peptide‒based antagonists of diabetes related human islet amyloid polypeptide aggregation
Ishwar Dass Thakur	Ongoing (July 2020 onwards)	Supervisor	Integrating in silico and in vitro studies to investigate potential inhibitors of Aβ and α-synuclein aggregation
Opinder Kaur Mankoo	Ongoing (July 2020 onwards)	Co-supervisor	Computational and experimental investigation of amyloid-β & α-syn aggregation inhibition by some naturally occurring molecules and their derivatives
Arushi Dabas	Ongoing (July 2020 onwards)	Supervisor	Rational design, synthesis and evaluation of destabilization potential of novel peptide inhibitors on amyloid-β fibrils
Diksha	Ongoing (Jan. 2021 onwards)	Supervisor	In vitro and in silico investigation of peptide-based inhibitors of human islet amyloid polypeptide (hIAPP) fibrillization in type 2 diabetes

LIST OF KEY ACHIEVEMENT’S BY Ph.D. STUDENTS / AWARDS IN MENTORSHIP

A research project entitled “Computational design, synthesis, and evaluation of new peptide inhibitors against BACE1 activity in Alzheimer’s disease” submitted by Gurmeet Kaur, Ph.D. student, got selected for the award of direct senior research fellowship (Direct SRF) from CSIR, New Delhi in Jan. 2024.

A research project submitted by Anupamjeet Kaur, Ph.D. student, got selected for the award of direct senior research fellowship (Direct SRF) from CSIR, New Delhi in Jan. 2020.

Rajneet Kaur Saini, Ph.D. student, was selected for the travel grant (USD 750) by the Biophysical Society (BPS), USA to present her research work on the topic “How L17A/F19A double mutation diminish Aβ₄₀ aggregation in Alzheimer’s disease: Key insights from molecular dynamics simulations” in the 64th annual meeting of the BPS held at San Diego, California, USA during Feb. 15–19, 2020.

Rajneet Kaur Saini, Ph.D. student, got selected for the travel grant (full airfare) by the CSIR, New Delhi to present her research work on the topic “How L17A/F19A double mutation diminish Aβ₄₀ aggregation in Alzheimer’s disease: Key insights from molecular dynamics simulations” in the 64th annual meeting of the BPS held at San Diego, California, USA during Feb. 15–19, 2020.

Gurmeet Kaur, Ph.D. student, was selected as a participant in the certificate course under RUSA 2.0 on “Practical Aspects of Quantum Chemical Calculations: Basic Concepts” held at Department of Chemistry, Kurukshetra University, Kurukshetra during December 25, 2019–January 10, 2020.

Rajneet Kaur Saini was selected for the award of direct senior research fellowship (Direct SRF) from CSIR, New Delhi in 2019.

Rajneet Kaur Saini was selected as a participant for the workshop on “Integrative Modeling of Macromolecular RNA structures” sponsored by Indian Academy of Sciences at Indian Institute of Science, Bengaluru, Aug 27–29, 2018.

Suniba Shuaib won first prize in the oral presentation category on the topic “Computational design of novel peptide inhibitors for Aβ₄₂ protofibril destabilization in Alzheimer's disease” at International Conference on “Translational Research in Life Sciences”, Panjab University, Chandigarh, July 5–7, 2018.

Suniba Shuaib was selected for the award of direct senior research fellowship (Direct SRF) from CSIR, New Delhi in 2018.

A project executive summary (PES), entitled "Computational design of novel beta-sheet breaker and cyclic peptide inhibitors against Alzheimer’s peptide: Aβ₄₂", submitted by Suniba Shuaib has been accepted under the DST-WOS A scheme in 2015.

Simranjeet Singh Narang awarded with “Maulana Azad National Fellowship (MANF)” in 2014 for a period of five years by University Grants Commission (UGC) and Ministry of Minority Affairs, Government of India, New Delhi.

PAPERS PRESENTED IN INTERNATIONAL/NATIONAL CONFERENCES

Mankoo, O. K.; Kaur, G.; Kaur, A.; Goyal, D.; Goyal, B. 3rd International Conference Integrative Chemistry, Biology & Translational Medicine (ICBTM-2024) at Pacific University, Udaipur, Mar 8–10, 2024 (Invited lecture).

Mankoo, O. K.; Kaur, G.; Kaur, A.; Goyal, D.; Goyal, B. 28th ISCB International Conference (ISCBC-2024) at Marwadi University, Rajkot, Jan 8–10, 2024 (Invited lecture).

Kaur, A.; Shuaib, S.; Goyal, D.; Goyal, B. International Conference on Structural Biology and Drug Design (ICSBDD-2023) at University School of Biotechnology, Gautam Buddha University, Greater Noida, October 11-12, 2023 (Oral Presentation).

Mankoo, O. K.; Kaur, A.; Goyal, D.; Goyal, B. Conference on Macromolecular Assemblies: Structure, Function, and Evolution at Bioinformatics Centre, IISER Pune, Aug. 2-3, 2023.

Goyal, B. Workshop on First Principle Designing of Functional Molecules and Materials at Institute of Nano Science and Technology (INST) Mohali, Nov. 3 –4, 2022 (Invited lecture).

Kaur, A. and Goyal, B. 3rd International Conference on Interface between Agriculture, Food, Chemical and Biological Sciences at University of Kashmir, Srinagar, India during July 27–29, 2022 (Invited lecture).

Narang, S. S. and Goyal, B. 26th ISCB (Indian Society of Chemists & Biologists) International Conference (ISCBC-2020) at Nirma University, Ahmedabad, India during Jan. 22–24, 2020 (Invited lecture).

Goyal, B. International Conference on Recent Trends in Structural Bioinformatics and Computer Aided Drug Design (ICSBCADD'2019), Department of Bioinformatics, Alagappa University, Karaikudi, Tamil Nadu, Dec. 11–13, 2019 (Oral Presentation).

Narang, S. S. and Goyal, B. 88th Annual Meeting of the Society of Biological Chemists, India (SBCI-2019) and conference on Advances at the Interface of Biology & Chemistry, BARC, Mumbai, Nov. 1- 3, 2019 (Best poster award).

Shuaib, S.; Saini, R. K.; Goyal, D.; Goyal, B. International conference-cum-workshop on Informatics Tools in Drug Discovery and Drug Delivery, Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Nov. 1–4, 2018.

Saini, R. K.; Shuaib, S.; Goyal, D.; Goyal, B. International Conference on Bioinformatics (InCoB), JNU, New Delhi, Sept. 26–28, 2018.

Shuaib, S.; Goyal, B. International Conference on “Translational Research in Life Sciences”, PU Chandigarh, July 5–7, 2018.

Shuaib, S.; Goyal, B. Intrinsically Disordered Proteins: Forms, Functions and Diseases, IISER Mohali, Dec. 9–12, 2017.

Saini, R. K.; Shuaib, S.; Goyal, B. Role of Biophysics in Academia and Industry, Panjab University, Oct. 12–13, 2017.

Narang, S. S.; Shuaib, S.; Goyal, D.; Goyal, B. Breaking Barriers through Bioinformatics & Computational Biology, IIT Delhi, July 31st–Aug. 1, 2017.

Shuaib, S.; Saini, R. K.; Goyal, D.; Goyal, B. TC₂S–2017: Sustainable Chemistry, IIT Ropar, May 15–16, 2017.

Goyal, B.; Shuaib, S.; Saini, R. K.; Goyal, D. International Conference on Drug Design-2017, JNU, New Delhi, 2017.

Goyal, B.; Durani, S. Third International Protein Folding Symposium, NCBS, Bengaluru, 2016.

Goyal, B.; Durani, S. 6^th International Symposium “CTDDR-2016” at CSIR-CDRI, Lucknow, 2016.

Goyal, B.; Durani, S. Indo-US Conference on Molecular Modeling and Informatics in Drug Design, NIPER Mohali, 2014.

Goyal, B.; Srivastava, K. R.; Durani, S. 3^rd Indo-German Symposium on Frontiers of Chemistry, IIT Bombay, 2011.

Goyal, B.; Patel, K.; Durani, S. 242^nd ACS National Meeting & Exposition, Denver, Colorado, USA, 2011.

Goyal, B.; Patel, K; Durani, S. Indo-US Symposium/Workshop on MTMS, IIT Bombay, 2011.

Goyal, B.; Kumar, A.; Patwari, G. N.; Durani, S. Symposium on Recent Trends in Biophysics, BHU, Varanasi (IBS), 2010.

Goyal, B.; Kumar, A.; Patwari, G. N.; Durani, S. Symposium on “Frontiers on Computational Biology”, C-DAC, Pune, 2009.

Kumar, A.; Goyal, B.; Durani, S. RSC/IIT Bombay Symposium on the Chemical Sciences, IIT Bombay, 2009.

ADMINISTRATIVE DUTIES/ SYNERGISTIC ACTIVITIES

Reviewed research articles of the scientific journals of international repute such as RSC Advances, Nature Communications, ChemPhysChem, ChemBioChem, ACS Omega, ACS Chemical Neuroscience, ACS Nano, Physical Chemistry Chemical Physics, Journal of Molecular Graphics and Modelling, Metallomics etc.

Co-ordinator (Sci-Fest 2020) held at TIET Patiala in Feb. 2020.

Coordinated in the visit of SCBC research and postgraduate students to CSIR–Institute of Himalayan Bioresource Technology (CSIR–IHBT) Palampur, Palampur (H.P.) in Feb. 2019.

Member (secretary) of School Planning & Policy Committee, SPPC (SCBC, TIET-Patiala) during July 1, 2018–June 30, 2019. I served as a member of SPPC (SCBC, TIET-Patiala) during July 1, 2017–June 30, 2018.

Paticipated in the STQC Internal Auditor Training program as per ISO 9001:2015 at TIET Patiala during March 20-22, 2018. I have actively coordinated in the SCBC internal audit during 2018–2019.

Actively participated in the set-up of the Applied Chemistry laboratory at the Derabassi campus in April 2018. I was involved in the purchase of lab equipment’s such as Potentiometer, Colorimeter, Conductivity meter, pH meter at TIET Patiala and Derabassi campus.

Actively participated in the compilation of the academic and other related data at TIET Patiala (Aug. 2017–till date). I was involved in the compilation of the academic and other related data during NAAC Accreditation-4th Cycle (June 2018), ABET team visit (Nov. 2017), Institute of eminence application process (Nov. 2017) and UGC visit (Aug. 2017) at TIET Patiala.

Coordinator, Sponsorships, PARGAAS–Enlightenment, The Youth Festival-2016 held at Sri Guru Granth Sahib World University, Fatehgarh Sahib, Punjab, Nov 3–4, 2016.

Centre Superintendent during end-semester final examination at Sri Guru Granth Sahib World University, Fatehgarh Sahib, Punjab during 2015-16, 2016-17. Conducted end-semester final examination of more than 350 students.

Teacher Coordinator in the Poster Making Event on “Green Technology” at PARGAAS-ENLIGHTENMENT, The Youth Fest-2014 held at Sri Guru Granth Sahib World University, Fatehgarh Sahib, Punjab, Feb 13, 2014.

Executive Secretary in organizing conference on Emerging Horizons in Science & Technology in collaboration with Punjab Academy of Sciences at Sri Guru Granth Sahib World University, Fatehgarh Sahib, Punjab, Jan 17–18, 2014.

Departmental level organizer in R&D exhibition at Techfest 2011, IIT Bombay.

Department Representative during 2008–09 in Research Scholar’s Forum, IIT Bombay.

Member of organizing team of National level Winter School in Bio-inorganic Chemistry 2007, IIT Bombay.

PERSONAL DETAILS

Nationality: Indian; Date of Birth: Oct 22, 1982; Sex: Male; Languages Known: English, Hindi, and Punjabi; Marital Status: Married

PROFESSIONAL MEMBERSHIPS

Life member of Indian Biophysical Society (IBS), Tata Institute of Fundamental Research, Mumbai, India; Indian Society of Chemists and Biologists (ISCB), CDRI-Lucknow, India; Indian Science Congress Association (ISCA), Kolkata, India; The Society of Biological Chemists India (SBCI), Indian Institute of Science, Bangalore, India; Chemical Research Society of India, Indian Institute of Science, Bangalore, India; Indian Peptide Society, Advanced Scientific Research (JNCASR), Bengaluru, India; Member of American Chemical Society, USA; Bioinformatics and Drug Discovery Society (BIDDS), Alagappa University, Karaikudi, India; Punjab Academy of Sciences, Punjabi University, Patiala, Punjab, India; IIT Bombay Alumini Association, IIT Bombay, Mumbai, India.