दीनदयाल उपाध्याय गोरखपुर विश्वविद्यालय
Deen Dayal Upadhyaya Gorakhpur University
(Accredited A++ by NAAC)
Dr. Umesh Yadava
Ph.D., Professor
Department of Physics
X-Ray Crystallography, Molecular modeling, Quantum Mechanical Calculations, QM/MM
| S.No. | Employer | Designation | From | To |
|---|---|---|---|---|
| 1 | Central Drug Research Institute, Lucknow | Research Scholar | Feb. 2000 | Feb. 2001 |
| 2 | Albert Einstein College of Medicine, New York, USA | Research Fellow | September 24, 2014 | September 23, 2015 |
| 3 | Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur | Professor | March 7, 2016 | till date |
| 4 | Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur | Associate Professor | March 7, 2013 | March 6, 2016 |
| 5 | Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur | Reader | March 7, 2010 | March 6, 2013 |
| 6 | Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur | Lecturer/ Sr. Lecturer | September 20, 2003 | March 6, 2010 |
| 7 | Mahatma Gandhi P.G. College, Gorakhpur | Lecturer | March 7, 2001 | September 19, 2003 |
| S.No. | Title | Journal | Volume | Year | Contribution |
|---|---|---|---|---|---|
| 1 | Synthesis, molecular structure investigation, biological evaluation and docking studies of novel spirothiazolidinones | Results in Chemistry | 5 | 2023 | Co-author |
| 2 | Understanding the self-assembly dynamics of A/T absent ‘four-way DNA junctions with sticky ends’ at altered physiological conditions through molecular dynamics simulations | PLoS ONE | 18 | 2023 | Corresponding Author |
| 3 | Advances in the therapeutic targeting of human matrix metalloproteinases in health and disease [Editorial] | Frontiers in Molecular Biosciences | 10 | 2023 | Corresponding Author |
| 4 | Active site determination of novel plant versatile peroxidase extracted from Citrus sinensis and bioconversion of Beta-naphthol | 3 Biotech | 13 | 2023 | Co-author |
| 5 | In silico studies on potential inhibitors of SARS-CoV2 | International Journal of Biological Innovations | 5 | 2023 | Co-author |
| 6 | Investigation of ritonavir analogs antiretroviral natural compounds against SARS-CoV-2 envelope protein | Journal of Biomolecular Structure and Dynamics | 0 | 2023 | Corresponding Author |
| 7 | A step towards unveiling the nature of three cataclysmic variables: LS Cam, V902 Mon, and SWIFT J0746.3-1608 | Monthly Notices of the Royal Astronomical Society | 512 | 2022 | Co-author |
| 8 | SWIFT J0503.7-2819: a nearly synchronous intermediate polar below the period gap? | Monthly Notices of the Royal Astronomical Society | 517 | 2022 | Co-author |
| 9 | Exploration of natural compounds with anti-SARS-CoV-2 activity via inhibition of SARS-CoV-2 Mpro | Briefings in Bioinformatics | 22 | 2021 | Co-author |
| 10 | Structure-Based Identification of Natural Products as SARS-CoV-2 Mpro Antagonist from Echinacea angustifolia Using Computational Approaches | Viruses | 13 | 2021 | Co-author |
| 11 | Drug repurposing for ligand-induced rearrangement of Sirt2 active site-based inhibitors via molecular modeling and quantum mechanics calculations | Scientific reports | 11 | 2021 | Corresponding Author |
| 12 | Determination of tyrosinase-cyanidin-3-O-glucoside and (-/+)-catechin binding modes reveal mechanistic differences in tyrosinase inhibition | Scientific reports | 11 | 2021 | Corresponding Author |
| 13 | Computational investigations and molecular dynamics simulations envisioned for potent antioxidant and anticancer drugs using indole-chalcone-triazole hybrids | DNA Repair | 86 | 2020 | Corresponding Author |
| 14 | Anti-dengue infectivity evaluation of bioflavonoid from Azadirachta indica by dengue virus serine protease inhibition | Journal of Biomolecular Structure and Dynamics | 39 | 2020 | Corresponding Author |
| 15 | Structure-based screening and validation of bioactive compounds as Zika virus Methyltransferase(MTase) inhibitors through first-principle density functional theory, classical molecular simulation and QM/MM affinity estimation | Journal of Biomolecular Structure and Dynamics | 39 | 2020 | Corresponding Author |
| 16 | Density functional theory and molecular dynamics simulation support Ganoderma lucidum triterpenoids as broad range antagonist of matrix metalloproteinases | Journal of Molecular Liquids | 311 | 2020 | Corresponding Author |
| 17 | Speculative analysis on the electronic structure, IR assignments and molecular docking of N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl} acetamide,an anti-amoebic agent | Heliyon | e04176 | 2020 | Corresponding Author |
| 18 | Computational and In Vitro Investigation of (-)-Epicatechin and Proanthocyanidin B2 as Inhibitors of Human Matrix Metalloproteinase 1 | Biomolecules | 10 | 2020 | Corresponding Author |
| 19 | SARS-CoV-2 Mpro inhibitors: identification of anti- SARS-CoV-2 Mpro compounds from FDA approved drugs | Journal of Biomolecular Structure and Dynamics | 40 | 2020 | Co-author |
| 20 | DFT calculations on molecular structure, MEP and HOMO-LUMO study of 3-phenyl-1-(methyl-sulfonyl)-1H-pyrazolo[3,4-d]pyrimidine-4-amine | Materials Today: Proceedings | 49 | 2020 | Corresponding Author |
| 21 | Synthesis, Biological Evaluation and Molecular docking studies of novel quinazolones as antitubercular and antimicrobial agents | Bioorganic Chemistry | 108 | 2020 | Co-author |
| 22 | Explorations on the electronic structure and spectroscopic IR assignments of 5-methyl-2-(2-oxopropyl)-pyrazolo[5,1-b]quinazolin-9(3H)-one molecule | IOP SciNotes | 2 | 2020 | Corresponding Author |
| S.No. | Name of Award | Agency | Year |
|---|---|---|---|
| 1 | Best Teacher Award 2021 | UP state Government | 2021 |
| 2 | International Travel Award | CSIR, New Delhi | 2019 |
| 3 | Raman Fellowship | UGC, New Delhi | 2014 |
| 4 | Summer Research Fellowship | INSA, New Delhi; IAS, Bengaluru; NASI, Allahabad | 2011 |
| 5 | Young Scientist | DST, New Delhi | 2010 |
| S.No. | Title | Publisher | ISBN | Year |
|---|---|---|---|---|
| 1 | Molecular Modeling Investigations on Pyrazolo[3,4-d]pyrimidines | LAP Lambert Academic Publishing GMBH and Co. KG, Dudweiler Landstr. 99, 66123, Saarbriicken, Germany | 9786202075473 | 2019 |
| 2 | A Text Book of Mechanics | Kanha Publishing House, Gorakhpur | 9788193212332 | 2019 |
| 3 | A Text Book of Electricity and Magnetism | Kanha Publishing House, Gorakhpur | 9788193212349 | 2018 |
| 4 | Investigations on medicinal attributes of pyrazolo[3,4-d]pyrimidines | LAP Lambert Academic Publishing GMBH and Co. KG, Dudweiler Landstr. 99, 66123, Saarbriicken, Germany | 9783659622625 | 2016 |
| 5 | Synthesis, Characteriztion and application of Mn(III) complex compounds | LAP Lambert Academic Publishing GMBH and Co. KG, Dudweiler Landstr. 99, 66123, Saarbriicken, Germany | 9783659130045 | 2012 |
| 6 | 1. X-ray Crystallographic and Theoretical Investigations on Aromatic Compounds | LAP Lambert Academic Publishing GMBH and Co. KG, Dudweiler Landstr. 99, 66123, Saarbriicken, Germany | 9783844304046 | 2011 |
| 7 | Effect of Heat Processing on the Vitamin-C of Some Fruits | LAP Lambert Academic Publishing GMBH and Co. KG, Dudweiler Landstr. 99, 66123, Saarbriicken, Germany | 9783659119248 | 2011 |
| S.No. | Title | Sponsoring Agency | Year of Sanction | Budget (Lakh) |
Status |
|---|---|---|---|---|---|
| 1 | Investigations of novel tubulin binding agents with potential anticancer properties using various computational techniques | CSTUP, Lucknow | 2023 | 11.86 | Ongoing |
| 2 | Structural Genomics of Anaerobic pathogens | UGC, New Delhi | 2014 | 23.22 | Completed |
| 3 | Synthesis ,X-ray crystallographic and computational studies on some pyrazolo[3,4-d] pyrimidines | DST, New Delhi | 2011 | 21.80 | Completed |
| 4 | Study of Structure and conformation of some biomolecules using crystallographic and theoretical techniques | UGC, New Delhi | 2006 | 0.50 | Completed |
| S.No. | Title | Patent Number | Year of Filing/Award/Published |
|---|---|---|---|
| 1 | pyrazolo[3,4-d]pyrimidines as novel inhibitors of anti-coagulation and inflammation activities of phospholipase A2 | 114/DEL/2013 | 2016 |
| S.No. | Name | Contact Details Year of Enrollment |
Type of Scholar | Topic | Research Status |
|---|---|---|---|---|---|
| 1 | Jwala Ji Prajapati | 9026738094 jwalajisjlt@gmail.com Enrollment Year: 2022 |
Junior Research Fellow | INVESTIGATIONS OF NOVEL BIOACTIVE COMPOUNDS AS DNA QUADRUPLEX INHIBITORS | Ongoing |
| 2 | Shivani Negi | 8858967379 shivaninegi071995 Enrollment Year: 2019 |
Research Scholar | Modeling and Simulation Studies of Membrane Proteins | Ongoing |
| 3 | Akanksha Singh | 9506701765 asjnv1992@gmail.com Enrollment Year: 2019 |
Research Scholar | Computational Studies on the Structure and Dynamics of DNA Junctions | Ongoing |
| 4 | Garima Yadav | 8604226761 garimagkp5@gmail.com Enrollment Year: 2019 |
Research Scholar | COMPUTATIONAL STUDIES IN SOME ASPECTS OF DNA BINDERS | Ongoing |
| 5 | Yadupati Kushwaha | 9415319488 yadupatik@gmail.com Enrollment Year: 2019 |
Research Scholar | Electro-Optical Investigations on Thermotropic Liquid Crystals | Ongoing |
| 6 | Akhilesh Kumar Rao | 76519 04572 akhilesh25@gmail.com Enrollment Year: 2019 |
Research Scholar | Investigations of bioactive compounds against ZIKA virus through various computational techniques | Ongoing |
| 7 | Vijay Kushwaha | 91258 75654 kushwaha.vijay1010@gmail.com Enrollment Year: 2019 |
Research Scholar | Quantum Mechanical and Molecular Mechanical Studies on Some Molecules of Biological Significanc | Ongoing |
| 8 | Sanjai Kumar Yadav | 9140583237 sanjay.fiziks@gmail.com Enrollment Year: 2014 |
Research Scholar | Modeling studies on DNA minor groove binders | Completed |
| 9 | Bindesh Kumar Shukla | 9807943824 bindeshshukla@gmail.com Enrollment Year: 2011 |
Research Scholar | Modeling Studies on some molecules of biological significance | Completed |
| 10 | Hari Om Gupta | 9415858441 hariom_gkp@yahoo.co.in Enrollment Year: 2010 |
Research Scholar | Computational studies on the structure and dynamics of some bioactive molecules | Completed |
| S.No. | Title of Chapter | Page Numbers | Title of Book | Publisher | ISBN | Year |
|---|---|---|---|---|---|---|
| 1 | Single Crystal X-ray structure Determination | 213-251 | Theoretical and computational advances: from atoms to molecules to materials | Self Publishing, Lucknow (U. P.) INDIA | 9789351965077 | 2017 |