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Crystallographic Refinement (OLEX2) | Molecular Modeling | ADMET, DFT, MD & QSAR Expert

Profile Summary

I am a Pharmaceutical chemist specializing in computational drug design, molecular modeling, and crystallographic refinement. My expertise includes OLEX2-based crystallographic analysis, ADMET property evaluation, density functional theory (DFT), molecular dynamics (MD) simulations, QSAR modeling, and retrosynthetic analysis. I earned my Ph.D. in Medicinal Chemistry from BITS Pilani, where my research focused on the design and synthesis of non-steroidal and heterocyclic compounds targeting cancer and neurodegenerative diseases. My work integrates synthetic chemistry with computational methodologies to identify and optimize biologically active molecules. I have authored several research papers published in Scopus and SCI-indexed journals, spanning areas such as nanotechnology, molecular docking, and green synthetic approaches. My ongoing research emphasizes structure-activity relationship (SAR) analysis, ADMET profiling, and virtual screening to accelerate modern drug discovery. I am proficient in software tools including OLEX2, Gaussian, AutoDock, Schrödinger Suite, Discovery Studio, ChemOffice, and VLife MDS, and I provide expertise in molecular simulation studies, crystal structure refinement, and computational analysis of novel drug candidates. Through collaborative and consulting roles, I contribute to interdisciplinary research, data interpretation, and proposal development, aiming to translate chemical insights into viable therapeutic leads.

Subject Matter Expertise

• ☆ Molecular Modeling
• ☆ Molecular Docking
• ☆ Analytical Chemistry
• ☆ Crystallography
• ☆ Organic Chemistry
• ☆ Retrosynthesis
• ☆ Computational Chemistry
• ☆ Drug Discovery
• ☆ Medicinal Chemistry
• ☆ Drug Design

Services

• Writing
• Research
• Consulting
• Data & AI

Writing Technical Writing, Copywriting, Creative Writing, General Proofreading & Editing

Research Market Research, User Research, Feasibility Study, Technology Scouting, Gap Analysis, Scientific and Technical Research, Systematic Literature Review

Consulting Healthcare Consulting, Scientific and Technical Consulting

Data & AI Predictive Modeling, Data Visualization

Work Experience

AssociateProfessor

Lovely Professional University

January 2018 - Present

Research Associate

Jubilant Chemsys Limited

November 2011 - January 2013

Education

PhD (Pharmacy)

Birla Institute of Technology and Science, Pilani

February 2013 - Present

PhD in Pharmacy

BITS PILANI, PILANI CAMPUS

February 2013 - December 2017

M.PHARMA (Pharmaceutical Chemistry)

M.PHARMA (Pharmaceutical Chemistry)

August 2009 - July 2011

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Wadhwa, P., Vij, M., Dand, N.(2024). Wave-Assisted Techniques, a Greener and Quicker Alternative to Synthesis of Cyclodextrin-Based Nanosponges: A Review . Recent Patents on Nanotechnology. 18. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 207-219.

Kumar, S., Arora, P., Wadhwa, P., Kaur, P.(2024). A Rationalized Approach to Design and Discover Novel Non-steroidal Derivatives through Computational Aid for the Treatment of Prostate Cancer . Current Computer-Aided Drug Design. 20. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 575-589.

Sharma, P., Kapoor, B., Hussain, M.S., Singh, G., Rani, P., Saini, B., Wadhwa, P., Kumar, R.(2024). Development and Validation of Reverse-Phase High-Performance Liquid Chromatography Method for Simultaneous Estimation of Doxorubicin and Clotrimazole . Assay and Drug Development Technologies. 22. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 86-96.

Tyagi, N., Arya, R.K.K., Bisht, D., Wadhwa, P., Kumar Upadhyay, T., Kumar Sethiya, N., Jindal, D.K., Pandey, S., Kumar, D.(2024). Mechanism and potentialities of photothermal and photodynamic therapy of transition metal dichalcogenides (TMDCs) against cancer . Luminescence. 39. (5).

Mehra, A., Mittal, A., Wadhwa, P., Mehra, A.(2024). Molecular design and virtual screening of novel heterocyclic derivatives as Glucokinase activators . Turkish Computational and Theoretical Chemistry. 8. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 74-98.

Kumar, S., Wadhwa, P.(2024). Synthesis, molecular docking and biological evaluation of 1,2,4-oxadiazole based novel non-steroidal derivatives against prostate cancer . Bioorganic Chemistry. 143.

Kumar, A., Majee, C., Mazumder, R., Sharma, R., Mazumder, A., Mishra, R., Wadhwa, P.(2024). The Role of Curcumin in Gastric Carcinoma by Modulating the Immune System and its SAR . Journal of Natural Remedies. 24. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 59-70.

Nandy, S.K., Das, S., Pandey, S., Kalita, P., Gupta, M.K., Kabra, A., Wadhwa, P., Kumar, D.(2024). The futuristic applications of transition metal dichalcogenides for cancer therapy . Luminescence. 39. (5).

Kakoty, V., Sarathlal, K.C., Kaur, P., Wadhwa, P., Vishwas, S., Khan, F.R., Alhazmi, A.Y.M., Almasoudi, H.H., Gupta, G., Chellappan, D.K., et al.(2024). Unraveling the role of glial cell line–derived neurotrophic factor in the treatment of Parkinson’s disease . Neurological Sciences. 45. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1409-1418.

Venugopal, S., Kaur, B., Verma, A., Wadhwa, P., Sahu, S.K.(2023). A Review on Modern Approaches to Benzimidazole Synthesis . Current Organic Synthesis. 20. (6). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 595-605.

Verma, A., Wadhwa, P.(2023). An Identification of RET Inhibitor: A Computational Study . Current Signal Transduction Therapy. 18. (2).

Pal, B., Kumari, S., Kaur, M., Wadhwa, P., Murti, K., Kumar, R., Pandey, K., Siddiqui, N.A., Dhingra, S., Padmakar, S.(2023). Barriers to the effective management and prevention of post kala-azar dermal leishmaniasis (PKDL) in the Indian subcontinent . Medical Journal Armed Forces India. 79. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 500-505.

Singh, D., Aggarwal, A., Patel, R., Das, A., Sharma, S., Behera, B., Panigrahy, R., Maity, S., Kirane, A.R., Kharkwal, H., et al.(2023). Design, Synthesis, Anticancer and Antimicrobial Studies of 2-Phenylthiazolidin-4-one Glycinamide Conjugates . ChemistrySelect. 8. (42).

Kumar, A., Singh, B., Kumar, D., Verma, A., Wadhwa, P.(2023). Docking Analysis of Deltamethrin Pesticide with MHC I and MHC II Molecules to Establish Immunomodulation Effects . Current Signal Transduction Therapy. 18. (2).

Saini, N., Sirohi, R., Anuradha, A., Saini, N., Wadhwa, P., Kaur, P., Sharma, V., Singh, G., Singh, I., Sahu, S.K.(2023). Marine-derived Natural Products as Anticancer Agents . Medicinal Chemistry. 19. (6). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 538-555.

Somwanshi, A., Wadhwa, P., Raza, A., Hudda, S., Magan, M., Khera, K.(2023). Natural Alternatives to Non-biodegradable Polymers in 3D Printing of Pharmaceuticals . Current Pharmaceutical Design. 29. (29). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2281-2290.

Vij, M., Dand, N., Kumar, L., Wadhwa, P., Wani, S.U.D., Mahdi, W.A., Alshehri, S., Alam, P., Shakeel, F.(2023). Optimisation of a Greener-Approach for the Synthesis of Cyclodextrin-Based Nanosponges for the Solubility Enhancement of Domperidone, a BCS Class II Drug . Pharmaceuticals. 16. (4).

Kumar, V., Kaur, N., Kaur, A., Wadhwa, P.(2023). Phytochemistry and Pharmacology of Indian Traditional Plant Hyssop (Hyssopus officinalis L.): A Review . Natural Products Journal. 13. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 11-41.

Vij, M., Dand, N., Kumar, L., Ankalgi, A., Wadhwa, P., Alshehri, S., Shakeel, F., Ghoneim, M.M., Alam, P., Wani, S.U.D.(2023). RP-HPLC-Based Bioanalytical Approach for Simultaneous Quantitation of Cinnarizine and Domperidone in Rat Plasma . Separations. 10. (3).

Venugopal, S., Kaur, B., Verma, A., Wadhwa, P., Magan, M., Hudda, S., Kakoty, V.(2023). Recent advances of benzimidazole as anticancer agents . Chemical Biology and Drug Design. 102. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 357-376.

Kumar, V., Kaur, N., Sahu, S., Sharma, V., Kumar, D., Sharma, A., Wadhwa, P.(2023). Role of Tyrosine Kinases and their Inhibitors in Cancer Therapy: A Comprehensive Review . Current Medicinal Chemistry. 30. (13). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1464-1481.

Mehra, A., Sangwan, R., Mehra, A., Sharma, S., Wadhwa, P., Mittal, A.(2023). Therapeutic charisma of imidazo [2,1-b] [1,3,4]-thiadiazole analogues: a patent review . Pharmaceutical Patent Analyst. 12. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 177-191.

Kaur, B., Venugopal, S., Verma, A., Sahu, S.K., Wadhwa, P., Kumar, D., Sharma, A.(2023). ThRecent Developments in the Synthesis and Anticancer Activity of Indole and Its Derivatives . Current Organic Synthesis. 20. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 376-394.

Wadhwa, P., Sharma, S., Sahu, S., Sharma, A., Kumar, D.(2022). A Review of Nanoparticles Characterization Techniques . Current Nanomaterials. 7. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 201-213.

Thatikayala, M., Wadhwa, P., Kaur, P., Singh, P.K., Yadav, A., Kaushik, M., Sahu, S.K.(2022). Beta-carboline as a promising heterocyclic nucleus: Synthetic aspects, pharmacological potential and structure activity relationship . European Journal of Medicinal Chemistry Reports. 6.

Sharma, R., Yadav, Y., Wadhwa, P., Gautam, A., Kaul, N.(2022). Cadaveric study of morphology of caudate lobe of the liver in North Indian population . European Journal of Anatomy. 26. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 567-575.

Kumar, V., Kaur, N., Wadhwa, P.(2022). Clinical evidence on the effects of saffron (Crocus Sativus L.) in anxiety and depression . World Journal of Traditional Chinese Medicine. 8. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 181-187.

Mahender, T., Pankaj, W., Kumar, S.P., Ankur, V., Kumar, S.S.(2022). Some Scaffolds as Anti-leishmanial Agents: A Review . Mini-Reviews in Medicinal Chemistry. 22. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 743-757.

Verma, A., Kaur, B., Venugopal, S., Wadhwa, P., Sahu, S., Kaur, P., Kumar, D., Sharma, A.(2022). Tetrazole: A privileged scaffold for the discovery of anticancer agents . Chemical Biology and Drug Design. 100. (3). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 419-442.

Das, U., Wadhwa, P., Singh, P.K., Kalidindi, D.V., Nagpal, K.(2022). The Role of Polymers and Excipients for Better Gastric Retention of Captopril . Critical Reviews in Therapeutic Drug Carrier Systems. 39. (6). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 85-106.

Vij, M., Dand, N., Wadhwa, P.(2021). A Review on the Applications of Nano-medicines in Treatments of Metabolic Diseases . Recent Innovations in Chemical Engineering. 14. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 299-319.

Kaur, N., Kumar, V., Nayak, S.K., Wadhwa, P., Kaur, P., Sahu, S.K.(2021). Alpha-amylase as molecular target for treatment of diabetes mellitus: A comprehensive review . Chemical Biology and Drug Design. 98. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 539-560.

Jain, P., Wadhwa, P.K., Jadhav, H.R.(2021). Design, synthesis and evaluation of 2,4,6-substituted pyrimidine derivatives as BACE-1 inhibitor: Plausible lead for alzheimer’s disease . Medicinal Chemistry. 17. (10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1194-1206.

Wadhwa, P., Jain, P., Jadhav, H.R.(2021). Design, synthesis and in vitro evaluation of 4-oxo-6-substituted phenyl-2-thioxo1,2,3,4-tetrahydropyrimidine-5-carbonitrile derivatives as HIV integrase strand transfer inhibitors . Letters in Drug Design and Discovery. 18. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 387-395.

Wadhwa, P., Jain, P., Jadhav, H.R.(2020). Design, synthesis and in vitro evaluation of 2-oxo-n-substituted phenyl-2h-chromene-3-carboxamide derivatives as HIV integrase strand transfer inhibitors . Letters in Drug Design and Discovery. 17. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 416-425.

Wadhwa, P., Jain, P., Jadhav, H.R.(2020). Glycogen synthase kinase 3 (GSK3): Its role and inhibitors . Current Topics in Medicinal Chemistry. 20. (17). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1563-1575.

Wadhwa, P., Jain, P., Jadhav, H.R.(2020). Glycogen synthase kinase 3 (GSK3): Its role and inhibitors . Current Topics in Medicinal Chemistry. 20. (17). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1563-1575.

Pankaj, W., Priti, J., Jadhav, H.R.(2020). Synthesis and anti-HIV Evaluation of substituted indole-3-carbaldehyde derivatives . Indian Drugs. 57. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 18-26.

Attri, A., Kumar, R., Rozera, R., Sudhakar, C.K., Vyas, M., Wadhwa, P., Haque, A., Verma, S.(2019). A systematic review on grafting techniques and their applications with reference to natural gums and mucilage . Plant Archives. 19. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 979-982.

Wadhwa, P., Jain, P., Patel, A., Shinde, S., Jadhav, H.R.(2019). Synthesis and evaluation of 3-(1,3-dioxoisoindolin-2-yl)-n-substituted phenyl benzamide analogues as hiv integrase strand transfer inhibitors . Anti-Infective Agents. 17. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 105-114.

Wadhwa, P., Jain, P., Rudrawar, S., Jadhav, H.R.A.(2018). Quinoline, coumarin and other heterocyclic analogs based HIV-1 integrase inhibitors . Current Drug Discovery Technologies. 15. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2-19.

Jain, P., Wadhwa, P.K., Jadhav, H.R.(2016). Design, synthesis and evaluation of acridin-9-yl hydrazide derivatives as BACE-1 inhibitors . Medicinal Chemistry Research. 25. (7). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1507-1513.

Jain, P., Wadhwa, P.K., Gunapati, S., Jadhav, H.R.(2016). Design, synthesis and in vitro evaluation studies of sulfonyl-amino-acetamides as small molecule BACE-1 inhibitors . Bioorganic and Medicinal Chemistry. 24. (11). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2567-2575.

Jain, P., Wadhwa, P.K., Rohilla, S., Jadhav, H.R.(2016). Rational design, synthesis and in vitro evaluation of allylidene hydrazinecarboximidamide derivatives as BACE-1 inhibitors . Bioorganic and Medicinal Chemistry Letters. 26. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 33-37.

Jain, P., Wadhwa, P.K., Jadhav, H.R.(2015). Reactive astrogliosis: Role in Alzheimer’s disease . CNS and Neurological Disorders - Drug Targets. 14. (7). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 872-879.

Wadhwa, P., Jain, P., Jadhav, H.R.(2015). QSAR and docking studies of N-Hydroxy urea derivatives as flap endonuclease-1 inhibitors . Current Computer-Aided Drug Design. 11. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 346-352.

Wadhwa, P., Jain, P., Jadhav, H.R.(2015). QSAR and docking studies of N-Hydroxy urea derivatives as flap endonuclease-1 inhibitors . Current Computer-Aided Drug Design. 11. (4). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 346-352.

CONFERENCE PAPER

Saharan, S., Kaur, B., Sahu, S.K., Wadhwa, P.(2023). A Review on Developed Nanoformulations of Selective COX-2 Inhibitors . AIP Conference Proceedings. 2800. (1).

Das, M., Verma, A., Wadhwa, P.(2023). A Review on Nano-Formulation of Calcium Channel Inhibitors in Treatment of Hypertension . AIP Conference Proceedings. 2800. (1).

Singh, A.P., Venugopal, S., Sahu, S.K., Wadhwa, P.(2023). A Review on Protein Disulphide Isomerase and its Inhibitors . AIP Conference Proceedings. 2800. (1).

Verma, A., Kaur, B., Venugopal, S., Wadhwa, P., Sahu, S.(2023). A Review on Role of Organic and Nano-Catalyst in Development of Pharmacologically Active Tetrazole Nucleus . AIP Conference Proceedings. 2800. (1).

Venugopal, S., Kaur, B., Verma, A., Wadhwa, P., Sahu, S.(2023). A Review on the Role of Nano Catalyst and Organic Catalyst in the Development of Benzimidazole Derivatives . AIP Conference Proceedings. 2800. (1).

Sirohi, R., Saini, N., Saini, N., Kaur, P., Wadhwa, P., Sahu, S.K.(2023). Indole Containing Bioactive Phytoconstituents as Natural Anticancer Agents: A Review . AIP Conference Proceedings. 2800. (1).

Saini, N., Saini, N., Sirohi, R., Wadhwa, P., Sahu, S.K.(2023). Pyrazole Containing Bioactive Phytoconstituents as Natural Antidiabetic Agents: A Review . AIP Conference Proceedings. 2800. (1).

Kaur, B., Venugopal, S., Verma, A., Sahu, S., Wadhwa, P.(2023). Role of Green Nanomaterial Catalyst for Development of Biologically Active Indole Analogs . AIP Conference Proceedings. 2800. (1).

Saini, N., Sirohi, R., Kaur, P., Wadhwa, P., Saini, N., Kumar Sahu, S.(2023). Role of Phytoconstituents as Natural α-Amylase Inhibitors: A Review . AIP Conference Proceedings. 2800. (1).

Vij, M., Wadhwa, P.(2022). Microwave-Assisted Fabrication of Cyclodextrin-Based Nanosponges for Solubility Enhancement . ECS Transactions. 107. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 12143-12159.

BOOK CHAPTER

Sahu, S.K., Mahender, T., Singh, I., Wadhwa, P., Kaur, P., Bansal, K.(2023). Molecular docking study of bioactive phytochemicals against infectious diseases . Recent Frontiers of Phytochemicals: Applications in Food, Pharmacy, Cosmetics, and Biotechnology. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 545-568.

Wadhwa, P., Mittal, A.(2022). Quantitative Structure-Property Relationship (QSPR) Modeling Applications in Formulation Development . Computer Aided Pharmaceutics and Drug Delivery: an Application Guide for Students and Researchers of Pharmaceutical Sciences. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 543-560.

Vij, M., Dand, N., Sharma, S., Nair, N., Sahu, S., Wadhwa, P.(2022). Role of 3D printing in biomechanics . 3D Printing in Podiatric Medicine. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1-33.

OTHER

Wadhwa, P., Gupta, S.B.(2022). Antimicrobial stewardship programme: Effects and implementation challenges . Research Square.