Research Projects:
1. DST-TARE Project (Going on: 2019-2022)
Identification of novel dual inhibitors against breast cancer targets using in-silico and invitro approaches (Total Grant: 18.3 Lakhs)
2. CSIR-Research Associateship: (2012-13)
Mutational and molecular dynamic simulation studies of HIV-1 integrase inhibitors
Research Publications:
# First author, *Corresponding author
42. Sinha, Aprajita, Maheshree Maibam, Ronit Jain, Kalash Aggarwal, Asish Kumar Sahu, Pawan Gupta, Sayan Paul, Bharti Bisht*, and Manash K. Paul*. "Organoid: Biomedical application, biobanking, and pathways to translation." Heliyon, 2025, e43028, DOI: https://doi.org/10.1016/j.heliyon.2025.e43028 (IF=3.4).
41. Paradkar, Omkar, Vishnu Sharma, Shubham Kumar, Pawan Gupta*, and Pankaj Wadhwa. "A Computational Journey in Anticancer Drug Discovery: Exploring AKT1 Inhibition by Novel Oxadiazoles Using Molecular Docking, ADMET, Density Functional Theory and Molecular Dynamic Simulation" Computational Biology and Chemistry, 2025, 108425 (IF=2.6).
40. Pawan Gupta*, Sudhakar Kalvatala*, Abhinav Joseph, Soumava Santra, Anil Panghal, “Outline of therapeutic potential of different plants reported against psoriasis via in-vitro, pre-clinical or clinical studies”, Phytotherapy Research, 39(2) 2025, 1139-1173 (IF= 6.1).
39. Debasis Sahu, Charu Gupta, Ragothaman M. Yennamalli, Shikha Sharma, Saugata Roy, Sadaf Hasan, Pawan Gupta, Vishnu Kumar Sharma, Sujit Kashyap, Santosh Kumar, Ved Prakash Dwivedi, Xiangli Zhao, Amulya Kumar Panda, Hasi Rani Das & Chuan-Ju Liu, “Novel peptide inhibitor of human tumor necrosis factor-α has antiarthritic activity”, Scientific Reports, 2024, 14, 12935 (IF= 3.8).
38. Pawan Gupta*, Umesh Panwar, Sanjeev Singh, “Novel scaffolds identification against Mpro of SARS-CoV-2 using shape based screening and molecular simulation methods”, Chemical Physics Impact, 8, 2024, 100496 (IF= 3.8).
37. Aishwarya Laxmi, Jeena Gupta* and Pawan Gupta, “Identification of novel PPAR-γ agonist ameliorating, triple negative breast cancer by in silico methods”, Research Journal of Biotechnology, 2024, 19 (3), 58-69 (Scopus indexed).
36. Devesh Tewari*, Sweta Bawari, Saurabh T Mishra, Pawan Gupta, Aryalaxmi M, Zoltán Cziáky, József Jeko, Irina Lazarova, Gökhan Zengin*, “Metabolomics-based pharmaceutical evaluation of different parts of Swertia chirayita (Roxb.) Buch.-Ham. ex C.B. Clarke from the western Himalayas”, Journal of Separation Science, 2024, 47 (1), 2300795 (IF: 2.8).
35. Devesh Tewari*, Sweta Bawari, Archana N. Sah, Himanshu Sharma, Bhuwan Chandra Joshi, Pawan Gupta*, Vishnu K. Sharma*, Himalayan Pyracantha crenulata (D.Don) M.Roem. leaf and fruit extracts alleviate algesia through COX-2 and Mu-opioid receptor mediated pathways, Journal of Ethnopharmacology, 2024, 318, 117004 (IF: 5.4).
34. Pawan Gupta*, Kritigya Mishra , Amit Kumar Mittal*, Neha Handa, Manash K. Paul, “Current Expansion of Silver and Gold Nanomaterials towards Cancer Theranostics: Development to Therapeutics”, Current Nanoscience 2023, 20 (3), 356-372 (IF= 1.513)
33. Masthan Thamim, Ashish Kumar Agrahari, Pawan Gupta and Krishnan Thirumoorthy, “Rational Computational Approaches in Drug Discovery: Potential Inhibitors for Allosteric Regulation of Mutant Isocitrate Dehydrogenase-1 Enzyme in Cancers. Molecules, 2023, 28(5), 2315 (IF = 4.9).
32. Sweta Bawari, Archana N. Sah, Pawan Gupta, Gökhan Zengin, and Devesh Tewari* "Himalayan Citrus jambhiri juice reduced renal crystallization in nephrolithiasis by possible inhibition of glycolate oxidase and matrix metalloproteinases."Journal of Ethnopharmacology, 2023, 306, 116157 (IF = 5.2).
31. Pawan Gupta*, Swati Gupta, Sukrat Sinha, Shanthy Sundaram, Vishnu K. Sharma, Anjana Munshi, In silico phytochemical repurposing of natural molecules as entry inhibitors against RBD of the spike protein of SARS-CoV-2 using molecular docking studies, International Journal of Computational Biology and Drug Design, 2023, 15(4), 267-288. (Scopus indexed).
30. Nancy Bhura, Pawan Gupta*, Jeena Gupta, “Target-based in-silico screening of basil polysaccharides against different epigenetic targets responsible for breast cancer” Journal of Receptors and Signal Transduction, 2022, 42 (2), 521-530 (IF= 2.09).
29. Neha Handa, Pawan Gupta*, Kanika Khanna, Sukhmeen Kaur Kohli, Renu Bhardwaj*, Parvaiz Ahmad*, “Aquaporin Mediated Transport: Insights into Metalloid Trafficking” Physiologia Plantarum, 2022, 174(3), e13687 (IF= 5.08).
28. Devesh Tewari, Vikas Chander, Archana Dhyani, Sanjeev Sahu, Pawan Gupta, Pooja Patni, Lindsay S. Kalick, Anupam Bishayee, “Withania somnifera (L.) Dunal: Phytochemistry, structure-activity relationship, and Anticancer Potential”, Phytomedicine, 2022, 153949 (IF= 6.65).
27. Abhinav Joseph, Pawan Gupta*, Gahin De, Manohar Lal, Mukesh Kumar Meena, Laliteshwar Pratap Singh and Jyotsna Rattan, Biodegradation of Natural Rubber by Microbes (Fungi and Bacteria)" Nature Environment and Pollution Technology, 2022, 21 (3), 1039-1048 (Scopus indexed).
26. Devesh Tewari#*, Pawan Gupta#, Sweta Bawari, Archana N. Sah, Davide Barreca, Maryam Khayatkashani, Hamid Reza Khayat Kashani*, "Himalayan Ficus palmata L. Fruit Extract Showed In Vitro Central and Peripheral Analgesic Activity Involving COX-2 and Mu Opioid Receptor", Plants, 2021, 10(8), 1685. (IF : 3.935).
25. Shagufta Habib, Pawan Gupta, Sana Shafi Bhat, Jeena Gupta, “In silico, in-vitro and in vivo screening of biological activities of citral”, International Journal for Vitamin and Nutrition Research, 2020, 91(3-4), 251-260. https://doi.org/10.1024/0300-9831/a000625 (IF = 1.785).
24. Sukhchain Singh#, Pawan Gupta#, and Jeena Gupta*, “Virtual structural similarity elucidates bioactivity of Fenchone: Enriched phytochemical in fennel essential oil”, Current Drug Discovery Technologies, Current Drug Discovery Technologies, 2020, 16, 619-630 (Scopus indexed).
23. Shamini Sharma, Jeena Gupta, Pranav Kumar Prabhakar, Pawan Gupta*, Preeti Solanki, and Anuradha Rajput, “Phytochemical repurposing of natural molecule: Sabinene for identification of novel therapeutic benefits using in-silico and in vitro approaches”, Assay and Drug Development Technologies, 2019, 17(8), 339-351 (IF = 1.420).
22. Sana Shafi#, Pawan Gupta#, Gopal L. Khatik and Jeena Gupta*, “PPARγ: Potential therapeutic target for ailments beyond diabetes and its natural agonism”, Current Drug Targets, 2019, 20(12), 1281-1294 (IF= 3.11).
21. Anmol Sharma#, Pawan Gupta#, Pranav Kumar Prabhakar*, “Endogenous Repair System of Oxidative Damage of DNA”, Current Chemical Biology, 2019, 13(2), 110-119 (Scopus indexed).
20. Nancy Bhura, Jeena Gupta, Pawan Gupta*, Molecular docking studies of phytochemicals of Basil against SIRT2 as an anti-breast cancer, Plant Archives, 2019, 19 (Supple 2), 2185-2190 (Scopus indexed).
19. Aishwarya Laxmi#, Pawan Gupta# and Jeena Gupta*, “CCDC6, a gene product in fusion with different protoncogenes, as a potential chemotherapeutic target”, Cancer Biomarkers, 2019, 24(4):383-393. (IF = 2.392).
18. Shagufta Kar#, Pawan Gupta#, and Jeena Gupta*, “Essential Oils: Biological Activity Beyond Aromatherapy”, Natural Product Sciences, 2018, 24(3), 139-147 (Scopus indexed).
17. Pawan Gupta* and Aleksandrs Gutcaits, “Development and validation of a robust QSAR model for benzothiazole hydrazone derivatives as Bcl-XL inhibitors”, Letters in Drug Design & Discovery, 2019, 16, 11-20 (IF = 0.924).
16. Vijay Mishra, Sourav Thakur, Prashant Kesharwani, Pawan Gupta, Manish Vyas, “Precision medicine in Cancer Treatment: An Update, Asian Journal of Pharmaceutics, 12(1), 2018, S9-S12. (Scopus indexed).
15. Navnidhi Chhikara, Ragni Kour, Sundeep Jaglan, Pawan Gupta, Yogesh Gat and Anil Panghal, Citrus medica: Nutritional, phytochemical composition and health benefits-a review, Food and Function, 2018, 9, 1978-1992 DOI:10.1039/C7FO02035J (IF = 3.289)
14. Pawan Gupta* and Prabha Garg, Mutational studies of novel screened molecules against wild and mutated HIV-1 integrase using molecular docking studies, Journal of Pharmacy Research,11(9), 2017, 1067-1077. (Scopus indexed)
13. V. Sharma, S. Wadhwa, R. Lobo, P. Gupta, M. H. Amini, J. Kaur, A. Suttee, Biological and Phytochemical Studies on the leaves of Caesalpinia decapetala (Roth), Research Journal of Pharmacy and Technology, 10(11), 2017, 4005-4010. (Scopus indexed)
12. PK Singh, A Negi, PK Gupta, M Chauhan, R Kumar, “Toxicophore exploration as a screening technology for drug design and discovery: techniques, scope and limitations”, Archives of Toxicology, 2015, 90 (8), 1785-1802 (IF = 6.637)
11. Sanjay Rawat, Pawan Gupta, Prabha Garg, C Raman Suri, Debendra K Sahoo, “Molecular mechanism of polyvinyl alcohol mediated prevention of aggregation and stabilization of insulin in nanoparticles”, Molecular Pharmaceutics (from ACS), 2015, 2(4), 1018-1030 (IF = 4.342)
10. Arvind Negi, Satej Bhushan, Pawan Gupta, Prabha Garg, Raj Kumar, “Cystathionine β Lyase like protein with pyridoxal binding domain characterized in Leishmania major by comparative sequence analysis and homology modelling”, ISRN Computational Biology, 2013, (http://dx.doi.org/10.1155/2013/520435, Article ID 520435).
9. Pawan Gupta, Prabha Garg, Nilanjan Roy, “In silico screening for identification of novel HIV-1 integrase inhibitors using QSAR and docking methodologies”, Medicinal Chemistry Research, 2013, 22, 5014-5028 (IF = 1.436)
8. Pawan Gupta, Anju Sharma, Prabha Garg, Nilanjan Roy, “QSAR study of curcumine derivatives as HIV-1 integrase inhibitors”, Current Computer Aided Drug Design, 9(1), 2013, 141-150 (IF = 1.155)
7. Pawan Gupta, Prabha Garg, Nilanjan Roy, “Identification of novel HIV-1 integrase inhibitors using shape-based screening, QSAR and docking approach”, Chemical Biology and Drug Design, 2012, 79(5), 835-849 (IF = 2.802)
6. Pawan Gupta, Prabha Garg, Nilanjan Roy, “Comparative docking and CoMFA analysis of Curcumine derivatives as HIV-1 Integrase inhibitors”, Molecular Diversity, 2011, 15, 733-750 (IF = 2.080)
5. Jaideep S. Toor, Aman Sharma, Rajender Kumar, Pawan Gupta, Prabha Garg, Sunil K. Arora, “Prediction of drug-resistance in HIV-1 Subtype C based on protease sequences from ART naive and first line therapy failures in North India using genotypic and docking analysis”, Antiviral Research, 2011, 92(2), 213-218 (IF = 4.909).
4. Hardik S. Bodiwala, Sudeep Sabde, Pawan Gupta, Ruchika Mukherjee, Rajender Kumar, Prabha Garg, Kamlesh Kumar Bhutani, Debashis Mitra and Inder Pal Singh, “Design and Synthesis of Caffeoyl-Anilides as Portmanteau Inhibitors of HIV-1 Integrase and CCR5 co-receptor”, Bioorganic Medicinal Chemistry, 19(3), 2010, 1256-1263 (IF = 2.923).
3. Pawan Gupta, Rajender Kumar, Prabha Garg and I. P. Singh, “Active site binding modes of dimeric phloroglucinols for HIV-1 reverse transcriptase, protease and integrase”, Bioorganic Medicinal Chemistry Letter, 20, 2010, 4427-4431 (IF = 2.486).
2. Pawan Gupta, Nilanjan Roy, Prabha Garg, “Docking based 3D-QSAR studies of HIV-1 IN inhibitors”, European Journal of Medicinal Chemistry, 44, 2009, 4276-4287 (IF = 3.902).
1. Pawan Gupta, Prabha Garg, “Hypothetical models of Leishmania major proteins: a docking study of piperoyl amino acid derivative”, Journal of Parasitic Disease, 32(2), 2008, 123-127.
Book/Book Chapters
3. Sumit A. Shinde, Abhijeet S. Kulkarni, Pawan Kumar Gupta, and Vidya K. Kakade "Practical Handbook of Medicinal Chemistry III" 2023, Pritam Press, Jalgaon, India, ISBN: 978-93-95810-69-2
2. Heena Chauhan, Bhagawati Saxena*, Pawan Gupta, “MicroRNA as a Future Treatment Tool and Diagnostic Biomarker in Alzheimer’s Disease”, in book entitled: Alzheimer’s Disease, 2022, IntechOpen, ISBN 978-1-83969-344-1.
Paper In Conference Proceedings
Garg, P.; Sharma, A.; Kumar, R.; Gupta, P. & Roy, N. (2011), MSubCellProt: Predicting Protein Multiple Subcellular Localization using Machine Learning., in Hisham Al-Mubaid, ed., 'BICoB', ISCA, pp. 86-91. (ISBN: 978-1-880843-81-9). Conference: 3rd International Conference on Bioinformatics and Computational Biology (BICoB-2011), ISCA, 23-25 Mar. 2011, at New Orleans, Louisiana, USA.