Information about Researcher Praveen Rai
Researcher: Praveen Rai
Information
| Role | Researcher |
|---|---|
| First name | Praveen |
| Last name | Rai |
| Country | India |
| Academic title | Mr |
| Organisation | Central University of Rajasthan |
| Thematic area/field | NZ – Life Sciences / NZ1 Molecular biology, structural biology, biotechnology |
| Key words | Molecular Parasitology, In silico Drug Screening, Molecular dynamics, Structural Biology |
More | |
| Short summary of activities and expertise | Visceral leishmaniasis is a neglected tropical disease caused by the intracellular protozoan parasite Leishmania donovani in the Indian subcontinent. The replication machinery of ‘Kinetoplast’, a specialized organelle of the parasite, is very unique in terms of the presence of the kDNA network and its mode of replication. The replicative enzymes essential for the replication are distributed into three zones: KFZ, kDNA disk, and Antipodal site. Among all replicative enzymes, mitochondrial primase is the first enzyme to come to act of the synthesis of a short strand of RNA primer to initiate the replication. We have focused our work on screening small drug molecules against primase enzyme owing to its essentiality for initiation of replication and having no sequence similarity with the human counterpart. In the completed studies, we started with the molecular modeling of primase using I-TASSER server followed MD simulation of the selected model 1 of primase. Using Gromacs trajectory, an FEL plot was generated, and the least energy confirmation model was extracted. This model was utilized to predict the binding site for the virtual screening of the drug compounds. The FDA-approved drug library was used for the virtual screening, and 28 compounds were selected based on the docking score -9 or above and subjected for the 10 ns of MD run. The drug compounds were filtered for further studies based on several analyses, including the average hydrogen bond. Out of shortlisted compounds, the three compounds were procured to perform in-vitro experiments in order to validate the in-silico findings. For the in-vitro primase inhibition assay, the targeted primase gene was cloned into the pET28a vector and transformed into the BL21 strain of E. coli, followed by protein overexpression, purification, and confirmation by western blot using an anti-HIS antibody. The purified primase was utilized for the primase activity assay. Same inhibitors were also subjected to the parasite inhi |
| Relevant publications and/or research/innovation products | Research Paper 1. Rai P, Arya H, Saha S, Kumar D, Bhatt TK. Drug repurposing based novel anti-leishmanial drug screening using in-silico and in-vitro approaches. J Biomol Struct Dyn. 2021 Jun 30:19. 2. Bhowmik D, Jagadeesan R, Rai P, Nandi R, Gugan K, Kumar D. Evaluation of potential drugs against leishmaniasis targeting catalytic subunit of Leishmania donovani nuclear DNA primase using ligand based virtual screening, docking and molecular dynamics approaches [published online ahead of print, 2020 Mar 17]. J Biomol Struct Dyn. 2020;115. doi:10.1080/07391102.2020.1739557 3. Sharma D, Dada R, Tejavath KK, Rai P, et al. A paradigm towards the antimalarial quest: in silico identification and biological evaluation of novel inhibitors targeting 1-deoxy-Dxylulose-5-phosphate reductoisomerase. J Biomol Struct Dyn. 2020;38(1):295-301. doi:10.1080/07391102.2019.1570342 Review paper 1. Sharma D, Soni R, Rai P, Sharma B, Bhatt TK. Relict plastidic metabolic process as a potential therapeutic target. Drug Discov Today. 2018;23(1):134-140. doi:10.1016/j.drudis.2017.09.019 2. Soni R, Sharma D, Rai P, Sharma B, Bhatt TK. Signaling Strategies of Malaria Parasite for Its Survival, Proliferation, and Infection during Erythrocytic Stage. Front Immunol. 2017;8:349. Published 2017 Mar 28. doi:10.3389/fimmu.2017.00349 3. Rai P, Sharma D, Soni R, Khatoon N, Sharma B, Bhatt TK. Plasmodium falciparum apicoplast and its transcriptional regulation through calcium signaling. J Microbiol. 2017;55(4):231-236. doi:10.1007/ s12275-017-6525-1 Book chapter 1. The Design and Development of Novel Drugs and Vaccines 1st Edition, Edited by Tarun Bhatt & Surendra Nimesh; Published at 1st January 2021 Chapter 11: Molecular cloning 2. The Design and Development of Novel Drugs and Vaccines 1st Edition, Edited by Tarun Bhatt & Surendra Nimesh; Published at 1st January 2021 Chapter 12. Protein expression 3. The Design and Development of Novel Drugs and Vaccines 1st Edition, Edited by Tarun Bhatt & Sure |
| Other relevant achievements | 1. Introduction to Computational Drug Design (21/09/2020 – 23/10/2020) 2. Sao Paulo School of Advanced Science on Molecular Basis of Inflammatory Diseases (2019 – Sao Paulo, Brazil) 3. Molecular Biology of Leishmania (2018 – ICGEB, Trieste, Italy) 4. DMM Conference Travel Grant – Company of Biologists (2018) 5. Junior Research Fellowship (JRF) – Department of Biotechnology (DBT), Govt of India (2015) 6. Junior Research Fellowship (JRF) – Council of Scientific and Industrial Research (2015) |
| Preferred Host Institution type | Public, Private, Academic, Non-academic, Research centre, Non-governmental organisation (NGO) |
| Additional information | in-silico high throughput lead screening (Autodock, Schrödinger), Molecular dynamics and simulation (Gromacs, Desmond), Cell culture, Leishmania culture, Molecular cloning, Protein expression, and purification (Bacteria, Pichia pastoris), Enzyme assay, Enzyme inhibition assay, Cell toxicity, Parasite inhibition assay etc. |
Contact | |
| praveenraibt@gmail.com | |
| Phone number | +91 9911156648 |
| Website | https://scholar.google.com/citations?user=8E2A9uAAAAAJ&hl=en |
