My scientific interests focus on range of issues related to structural bioinformatics. By adopting multidisciplinary approach combines first-principle physics with the analysis of biological systems such as 3-dimensional structure of proteins, protein-drug complex and nucleic acids, I would like to observe that how certain mutation alter the dynamics behavior of proteins and its interaction with other molecules. I am very much interested in molecular folding, evolution, and binding interactions, and structure/function relationships of experimentally solved structures and from computational models.

 GATE fellowship - MHRD Govt. of India

 Postdoctoral fellow - Italian Institute for Genomic Medicine, Torino, Italy

 Early Career Research Award (ECRA) by SERB-DST, Govt. of India.

                                           In the area of “Human Health”

Identification and evaluation of olefinated benzosuberene analogues as an inhibitor of phosphodiesterase-4D with efficacy in a zebrafish larva model of pentylenetetrazole-induced seizures.
Bhanu Sharma, Shubham Nilkanth Rahmatkar, Ashish Kumar, Pralay Das, Damanpreet Singh* and Rituraj Purohit*
Chemical Engineering Journal (2025) doi; 10.1016/j.cej.2025.160272

A multi-faceted computational and in-vitro analysis to identify potential inhibitors against phosphodiesterase-8A for neurological diseases.
Bhanu Sharma, Ashish Kumar, Pralay Das and Rituraj Purohit*
Materials Today Chemistry (2024) doi; 10.1016/j.mtchem.2024.102378

Potential acridinedione derivatives for the development of a heterobifunctional PROTAC for targeted degradation of PCSK9 protein.
Vijay Kumar Bhardwaj and Rituraj Purohit*
Applied Materials Today (2024) 38: 102186

Highly robust quantum mechanics and umbrella sampling studies on inclusion complexes of curcumin and β-cyclodextrin.
Pramod Kumar, Vijay Kumar Bhardwaj and Rituraj Purohit*
Carbohydrate Polymers  (2024) 323 :121432      

Bioactives from medicinal herb against bedaquiline resistant tuberculosis: removing the dark clouds from the horizon.
Rahul Singh, Souvik Manna, Hemraj Nandanwar, Rituraj Purohit*
Microbes and Infection (2024) doi: 10.1016/j.micinf.2023.105279

Screening and reckoning of potential therapeutic agents against DprE1 protein of Mycobacterium tuberculosis.
Rahul Singh, Sachin Kumar, Vijay Kumar Bhardwaj, Rituraj Purohit*
Journal of Molecular Liquids (2022) 358: 119101.

Identification of 11β-HSD1 inhibitors through enhanced sampling methods.
Rahul Singh, Vijay Kumar Bhardwaj, Pralay Das, and Rituraj Purohit*
Chemical Communications (2022) 58: 5005-5008     

Taming the ringmaster of the genome (PCNA): Phytomolecules for anticancer therapy against a potential non-oncogenic target.
Vijay Kumar Bhardwaj and Rituraj Purohit*
Journal of Molecular Liquids (2021) 337:116437.

Himalayan bioactive molecules as potential entry inhibitors for the human immunodeficiency virus.
Vijay Kumar Bhardwaj, Rituraj Purohit*and Sanjay Kumar
Food Chemistry. (2021) 347:128932 
                                                                                                       
Structural based study to identify new potential inhibitors for Dual Specificity Tyrosine- Phosphorylation- Regulated Kinase.
Vijay Kumar Bhardwaj, Rahul Singh, Jatin Sharma, Pralay Das and Rituraj Purohit*
Computer Methods and Programs in Biomedicine. (2020) 194:105494

Mechanistic behavior and subtle key events during DNA clamp opening and closing in T4 bacteriophage
Vijay Kumar Bhardwaj, Aaron Oakley and Rituraj Purohit*
International Journal of Biological Macromolecules (2022) 208: 11-19
                                                  
Target identification, screening and in vivo evaluation of pyrrolone-fused benzosuberene compounds against human epilepsy using Zebrafish model of pentylenetetrazol-induced seizures.
Garima Tanwar, Arindam Ghosh Mazumder,Vijay Bhardwaj, Savita Kumari, Richa Bharti, Yamini, Damanpreet Singh, Pralay Das and Rituraj Purohit*
Scientific Reports (2019) 9:7904

A new insight into protein-protein interactions and the effect of conformational alterations in PCNA.
Vijay Kumar Bhardwaj and Rituraj Purohit*
International Journal of Biological Macromolecules (2020) 148:999-1009

Use of long term Molecular Dynamics Simulation in predicting cancer associated SNPs.
Ambuj Kumar and Rituraj Purohit*
PLOS Computational Biology. 2014. 10(4): e1003318
                                                                    

                                               In the area of “COVID-19”

Identification of bioactive molecules from Tea plant as SARS-CoV-2 main protease inhibitors.
Vijay Kumar Bhardwaj, Rahul Singh, Jatin Sharma, Vidya Rajendran, Rituraj Purohit* and Sanjay Kumar
Journal of biomolecular structure & dynamics. (2021) 39(10):3449-3458

An in-silico evaluation of different bioactive molecules of Tea for their inhibition potency against non structural protein-15 of SARS-CoV-2.
Jatin Sharma, Vijay Kumar Bhardwaj, Rahul Singh, Vidya Rajendran, Rituraj Purohit* and Sanjay Kumar
Food Chemistry.(2021) 346:128933

Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs.
Vijay Kumar Bhardwaj, Rahul Singh, Pralay Das and Rituraj Purohit*
Computers in Biology and Medicine. doi; 10.1016/j.compbiomed.2020.104117

Potential of turmeric-derived compounds against RNA‐dependent RNA polymerase of SARS‐CoV‐2: An in-silico Approach.
Rahul Singh, Vijay Kumar Bhardwaj and Rituraj Purohit*
Computers in Biology and Medicine (2021) 139: 104965

Bioactive molecules of Tea as potential inhibitors for RNA-dependent RNA polymerase of SARS-CoV-2.
Vijay Kumar Bhardwaj, Rahul Singh, Jatin Sharma, Vidya Rajendran, Rituraj Purohit* and Sanjay Kumar
Frontiers in Medicine (2021) 8: 684020, doi; 10.3389/fmed.2021.684020

Identification of potential plant bioactives as SARS-CoV-2 Spike protein and human ACE2 fusion inhibitors.
Rahul Singh, Vijay Kumar Bhardwaj, Dinesh Kumar, and Rituraj Purohit*
Computers in Biology and Medicine.(2021) 136:104631

In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors
Rahul Singh, Vijay Kumar Bhardwaj, Jatin Sharma, Rituraj Purohit* and Sanjay Kumar
Journal of Traditional and Complementary Medicine. (2022) 12(1): 35-38

A computational approach for the rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2
Rahul Singh, Vijay Kumar Bhardwaj, Pralay Das, and Rituraj Purohit*
Computers in Biology and Medicine.(2021) 135:104555

                                             In the area of “Plant Sciences”

Site-directed mutagenesis (P61G) of copper, zinc superoxide dismutase enhances its kinetic properties and tolerance to inactivation by H2O2.
Sachin Kumar, Vijay Kumar Bhardwaj, Anish Kaachra, Shweta Guleria, Arun Kumar, Rituraj Purohit*, Sanjay Kumar*
Plant Physiology and Biochemistry (2021) 168:221-229                                                                               

New ecdysone receptor agonists: A computational approach for rational discovery of insecticide for crop protection.
Rahul Singh, Vijay Kumar Bhardwaj, Pralay Das, and Rituraj Purohit*
Molecular Systems Design & Engineering. (2021) 6(11) :936-945                                                                

Improving the catalytic efficiency and dimeric stability of Cu,Zn superoxide dismutases by combining structure-guided consensus approach with site-directed mutagenesis.
Sachin Kumar, Vijay Kumar Bhardwa, Shweta Guleria, Rituraj Purohit*, Sanjay Kumar*
BBA-Bioenergetics (2022) 1863 (1) :148505                                                                                               

Structural changes induced by substitution of amino acid 129 in the Coat protein of Cucumber mosaic virus.
Vijay Kumar Bhardwaj and Rituraj Purohit*
Genomics (2020) 112(5): 3729-3738                                                                                                            

Plant-based analogues identified as potential inhibitor against Tobacco mosaic virus: A biosimulation approach.
Jatin Sharma, Vijay Kumar Bhardwaj, Pralay Das, Rituraj Purohit*
Pesticide Biochemistry and Physiology (2021) 175: 104858                                                                     

Complete list of publications can be found on Scopus

I am looking for highly motivated students with independent fellowship like CSIR/UGC/DBT/INSPIRE are welcome to contact. Candidates interested in applying for their own postdoctoral/ Ph.D funding should contact with detailed CV and research interest.

Current Group:

Graduate Students/ Research Fellows

 1.   Miss Ankita Dhiman, Ph.D candidate

 2.   Bhanu Sharma, Ph.D candidate

 3.   Rahul Singh. Ph.D candidate

 4.  Pramod Kumar, Ph.D candidate

 4. Dr. Ashish Gupta, Research associate

PhD Alumni

1. Dr. Sachin Kumar (Current position; Research Scientist at School of Medicine, University of California, Irvine,USA)

2. Dr. Vijay Kumar Bhardwaj (Joined PostDoc at University of Texas Medical School - Houston, USA )