Research

AI and Computer-Aided Drug Design Homology modelling, Binding affinity prediction, molecular docking, De novo drug design, QSAR studies, bioinformatics, cheminformatics, ADMET analysis, conformational analysis.

Research

We use the above-mentioned tools for the discovery and development of drugs against the following targets: PPARγ receptors, Nurr-1, α-glucosidase enzyme, xanthine oxidase, EGFR Kinase, COX, MAP kinase, GABA receptor, and others.

Natural Product Chemistry

Isolation, structural elucidation, and bioactivity-guided fractionation of natural products to identify new pharmacologically active scaffolds and leads

Green synthesis, Pharmaceutical and Food Analysis

Green synthesis focuses on eco-friendly and sustainable chemical processes that reduce hazardous waste and use safer materials. Pharmaceutical analysis ensures the quality, safety, and efficacy of drugs through various analytical techniques. Food analysis evaluates the composition and safety of food products to protect consumer health and meet regulatory standards.

List of Scholars

Sl. NoName
1Mr. Lokesh Yadav
2Ms. Irtiza Ashaq
3Mr. Akhilesh Kumar Patel
4Ms. Swati Singh
5Ms. Simrandeep Kaur
6Ms. Sadhana Sharma
7Ms. Upasana Sharma
8Mr. Anuj Kumar Singh
9Mr. Atiqul Islam

Area of Research

  • Synthetic &Natural Product Chemistry
  • AI and Computer-Aided Drug Design
  • Bioactive compound screening
  • Green Synthesis
  • Novel Herbal Anti-Asthmatic Composition. Indian Patent, Patent Number 202311088528; Status: Published. Vedpal, Rohit Singh, Archita Katrolia, S. P. Dhanabal, Manish Pal Singh, Chandra Shekhar Sharma, Ajit Kumar Yadav.
  • Neelima Shrivastava, Dr. Vikas Verma Patel, has developed a patented herbal gel formulation for the treatment of gingivitis and periodontitis.
  • Kamboj S, Srivastava S, Siddiqui S, Singh R. A web-based cross-sectional study among Indians reveals a willingness shift regarding COVID-19 vaccine uptake after the second wave. J Exp Bio & Ag Sci. 2021;9(5):647-56.
  • Sharma K, Kumar A, Prakash R, Tripathi A, Singh R, Bajpai R, Sahasrabuddhe AA, Singh D, Narender T. Pyrazoline analogues: Design, synthesis, and evaluation of anti-osteoporosis activity. Bioorganic & Medicinal Chemistry Letters. 2022 Mar 15;60:128585.
  • Korthikunta Venkateswarlu, Rohit Singh, Rohit Srivastava, Jyotsana Pandey, Atul Srivastava, Upma Chaturvedi, Akansha Mishra, Arvind K. Srivastava, Akhilesh K. Tamrakar, Narender Tadigoppula. Design, synthesis, and evaluation of benzofuran-based chromenochalcones for antihyperglycemic and antidyslipidemic activities. RSC Medicinal Chemistry. 2023;14(3):470-481.
  • Singh R, Mishra A, Prajapati R, Narender T. Method development for isolation and purification of Z-Guggulsterone, Dihydroguggulsterone, and Progesterone from guggul resin using RP-HPLC. ARKIVOC: Online Journal of Organic Chemistry. 2023.
  • Rohit Singh, Archita Katrolia, Ved Pal. Chromenochalcones: a comprehensive review on developments towards a medicinal perspective. RSC Med. Chem., 2025, Advance Article.
  • Singh R, Singh V, Katrolia A. The Emergence of Bioactive Peptides as Anti-diabetic Agents: A Review. Current Protein & Peptide Science.
  • Gullapalli Kowmudi, Krishnaveni Nagappan, Karthika Anoop. Box-Behnken Design Assisted UPLC-PDA Method Development and Quantification of Lunasin Peptide from Nutraceutical Formulation. Indian J Pharm Sci, 2024;86(2):642-653.
  • Gullapalli Kowmudi, Karthika Anoop, Magham Sai Varshini, Krishnaveni Nagappa, Sreenath Konanki, Thaggikuppe Krishnamurthy Praveen. UPLC-Q-ToF/MS Method to Quantitate Soy-Derived Bioactive Peptide Lunasin in Rabbit Plasma: Pharmacokinetic Study. Biomedical Chromatography, 2025;39:e70098.
  • Jayanthi Koppula, Mohammed Afzal Azam. Thymidylate Kinase Inhibitors as Antibacterial Agents: A Review. Applied Biochem Microbiol, 2023;59(3):250-266.
  • Swarupa Rani Gurram, Mohammed Afzal Azam. Design, Synthesis and in vitro screening of novel 2-mercaptobenzothiazole phenylacetamides as antibacterial agents. 2024;21:1185-1194.
  • Nagarjuna Palathoti, Srikanth Jupudi, Afzal Azam Mohammed. Exploring aminoquinazoline based GlmU enzyme inhibitors using In-silico strategies. 2025.
  • Neeru Dugar, Ashish Mohanrao Kanhed, Mohammed Afzal Azam, Srikanth Jupudi. Computational insights and cytotoxicity evaluation of phenothiazine derivatives as dual inhibitors targeting MAO-B and AChE. Biophysical Chemistry. 2025.
  • Vidyasrilekha Sanapalli, Bharat Kumar Reddy Sanapalli, Afzal Azam Mohammed. Synthesis and Antibacterial Evaluation of an Indole Triazole Conjugate with In Silico Evidence. Pharmaceutics. 2025.
  • Abisha Thomas, Nagarjuna Palathoti, Mohammed Afzal Azam. Methicillin-Resistant Staphylococcus aureus Infection and its Health Perspective: A Review. Current Pharmaceutical Biotechnology. 2025;26(9):1331–1347.
  • Harshitha Arun Pardhe, Krishnaveni Nagappan, Bhadram Kalyan Chekraverthy, Sonam Patel, Naveen S, Rashmi V, Pooniam Cathan Govinden. Evaluation of mineral and near-infrared forecasting of wheat yield varieties using spectrophotometric techniques. Global Journal of Environmental Science and Management. 2023;10(3):189-204.
  • Dr. Rohit Singh is the Principal Investigator of a SERB-SURE funded research project in the Department of Pharmaceutical Chemistry focused on the in-silico design, synthesis, and biological evaluation of dual MurD and MurE inhibitors against methicillin-resistant Staphylococcus aureus.
  • Dr. Rohit Singh, Department of Pharmaceutical Chemistry, is the Principal Investigator of a UPCST-funded project (2025) focused on the design, synthesis, and biological evaluation of dual MurD and MurE inhibitors against methicillin-resistant Staphylococcus aureus using in silico and 3D-QSAR approaches.
  • Dr. Rohit Singh, Department of Pharmaceutical Chemistry, is the Principal Investigator of an ICMR Extramural Small Grant–funded project (2025) aimed at elucidating the signaling mechanisms of 4-hydroxyisoleucine in ovarian follicular development for the therapeutic management of polycystic ovarian syndrome.
  • Dr. Kowmudi Gullapalli, Department of Pharmaceutical Chemistry, is the Principal Investigator of an ICMR Extramural Small Grant–funded project focused on investigating beta-glucans from Pleurotus species to modulate Siglec-15 activity for enhancing cancer immunotherapy.
  • Dr. Sonam, Department of Pharmaceutical Chemistry, is the Principal Investigator of an ICMR Extramural Small Grant–funded project (2025) focused on the development and validation of analytical methods for quantifying synthetic analogue impurity profiles in herbal formulations.
  • Dr. Gazanfar Ahmad, Department of Pharmaceutical Chemistry, is the Principal Investigator of an ICMR Extramural Small Grant–funded project (2025) focused on novel myricanol derivatives targeting caspase-3 through molecular modelling, semi-synthesis, and biological evaluation for anticancer research.
  • Dr. Kowmudi Gullapalli, Department of Pharmaceutical Chemistry, is the Principal Investigator of an ANRF-ARG–funded project (2025) focused on developing a β-glucan-enriched mushroom-based functional food to enhance immunity for cancer prevention.
  • Dr. Neelima Shrivastava, Department of Pharmaceutical Chemistry, is the Principal Investigator of an ANRF-ARG–funded project (2025) focused on developing EGFR-directed quinoline–pyrazole hybrids as a new class of anti-breast cancer agents.
  • Dr. Neelima Shrivastava, Department of Pharmaceutical Chemistry, is the Principal Investigator of an ICMR Extramural Small Grant funded project (2025) focused on the design, synthesis, and evaluation of novel quinoline–pyrazole hybrids as potent anti-breast cancer agents targeting the EGFR receptor.
  • Organized a two days National Workshop on “Artificial Intelligence and Machine Learning in Drug Discovery and Development” on February 23 and 24, 2023, in collaboration with Schrodinger, LLC., Bangalore.
  • Dr. Gullapalli Kowmudi, Pharmaceutical Chemistry, Transformative Journeys: Harnessing AI and Innovation for Sustainable Development of the Pharmaceutical and Healthcare Sector, organised by LLOYD’s Institute of Management and Technology, Noida, 01.12.2024.
  • Dr. Gullapalli Kowmudi, Presenter, The National Conference on Beyond the Counter: Transforming Pharmacy Education for Industry and Patient Impact (APTICON-2024), organised by UTKAL University, Bhubaneshwar, Orissa, 27–28.09.2024.
  • Dr. Gullapalli Kowmudi, The International Conference on Global Collaboration in Pharmaceuticals: Bridging Borders, Breaking Barriers (ICGCP4B-2024), held by JSS College of Pharmacy, Ooty, Tamil Nadu, 15–17.03.2024.
  • Dr. Sonam Patel, International Research Conclave beyond microplastic research, held by JSS College of Pharmacy, Ooty, Tamil Nadu, Poster Evaluator, 16–17 December 2024.
  • Dr. Sonam Patel, The National Conference on Beyond the Counter: Transforming Pharmacy Education for Industry and Patient Impact (APTICON-2024), organised by UTKAL University, Bhubaneshwar, Orissa, 27–28.09.2024.
  • Dr. Rohit Singh, Presenter, 27th Convention of Indian Society of Pharmacognosy and International Conference, Department of Pharmacognosy & Phytochemistry (SPER), Jamia Hamdard, New Delhi, 4–5 October 2024.
  • Dr. Rohit Singh, Presenter, International Conference on Advancement in Basic Science, Environmental Studies, and Traditional Medicine for Translational Drug Discovery and Development (TMT3D-2024), Institute of Medical Sciences, BHU, Varanasi, UP, 21–23 November 2024.
  • Dr. Sonam Patel, Poster Evaluator, The International Conference on Global Collaboration in Pharmaceuticals: Bridging Borders, Breaking Barriers (ICGCP4B-2024), held by JSS College of Pharmacy, Ooty, Tamil Nadu, 15–17.03.2024.
  • Dr. Neelima Shrivastava, International Conference on Advancement in Basic Science, Environmental Studies, and Traditional Medicine for Translational Drug Discovery and Development (TMT3D-2024), Institute of Medical Sciences, BHU, Varanasi, UP, 21–23 November 2024.
  • Dr. Gazanfar Ahmad, Pharmaceutical Chemistry, Unveiling Myrica esculenta: Bridging Ethnomedicine with Modern Drug Discovery, International Conference, 29–30 September 2025.
  • Dr. Neelima Shrivastava, Leveraging AI Tools for Career Growth in the Pharmaceutical Industry, 22 January 2025.
  • Dr. Rohit Singh, International Conference on “Frontiers in Pharma: Integrating AI, Nano-Engineering & Genomics in Drug Discovery and Delivery (FIPINGD3)”, 29–30 September 2025.
  • Kamboj, S., Srivastava, S., Siddiqui, S., & Singh, R. (2021). A web-based cross-sectional study among Indians reveals a willingness shift regarding COVID-19 vaccine uptake after the second wave.
  • Sharma, K., Kumar, A., Prakash, R., Tripathi, A., Singh, R., Bajpai, R., ... & Narender, T. (2022). Pyrazoline analogues: Design, synthesis, and evaluation of anti-osteoporosis activity. Bioorganic & Medicinal Chemistry Letters, 60, 128585.
  • Singh, V., Jubie, S., Jupudi, S., Wadhwani, A., Dhanabal, S. P., Singh, R., & Singh, M. P. (2022). Targeting lipoxygenase enzyme by flavonoids from Tadehagitriquetrum: a combined in silico and in vitro approach. Revista Brasileira de Farmacognosia, 32(3), 484–490.
  • Korthikunta, V., Singh, R., Srivastava, R., Pandey, J., Srivastava, A., Chaturvedi, U., Mishra, A., Srivastava, A. K., Tamrakar, A. K., & Tadigoppula, N. (2023). Design, synthesis, and evaluation of benzofuran-based chromenochalcones for antihyperglycemic and antidyslipidemic activities. RSC Medicinal Chemistry, 14(3), 470–481.
  • Singh, R., Katrolia, A., & Pal, V. (2025). Chromenochalcones: a comprehensive review on developments towards a medicinal perspective. RSC Medicinal Chemistry, 16(7), 2919–2936.
  • Ramanand, Singh, R., Singh, V., & Katrolia, A. (2025). The emergence of bioactive peptides as anti-diabetic agents: A review. Current Protein & Peptide Science.
  • Kowmudi, G., Anoop, K., Varshini, M. S., Nagappan, K., Konanki, S., & Praveen, T. K. (2025). Design of experiments approach for the development of a validated UPLC‐Q‐ToF/MS method to quantitate soy‐derived bioactive peptide lunasin in rabbit plasma: Application to a pharmacokinetic study. Biomedical Chromatography, 39(6), e70098.
  • Singh, V., Singh, R., Dhanabal, S. P., & Katrolia, A. (2024). Therapeutic potential of flavonoids in ovalbumin-induced asthma in mice model. Journal of Complementary and Integrative Medicine.
  • Singh, V., Singh, R., Singh, M. P., & Katrolia, A. (2024). Therapeutic role of Desmodium species on its isolated flavonoids. Current Molecular Medicine, 24(1), 74–84.