Associate Professor, Department of Biology
- Structural Bioinformatics
- Molecular Modeling and Simulations
- Protein Engineering and Ligand Design
- Fundamentals of Biological Systems
- Biochemical Engineering
- Biomolecules & Biochemistry
- Computer Aided Protein & Small Molecule Design
- Biofuels & Bioenergy
- Ph.D. - University of Hyderabad (2010)
- M.Sc. - University of Hyderabad (2004)
- Assistant Professor - Indian Institute of Petroleum & Energy (July 2019 - till date)
- Assistant Professor - Central University of Himachal Pradesh (November 2012 to July 2019)
- Roigas S, Kakularam KR, Rothe M, Heydeck D, Aparoy P, Kuhn H.
Bony Fish Arachidonic Acid 15-Lipoxygenases Exhibit Different Catalytic
Properties than Their Mammalian Orthologs, Suggesting Functional Enzyme
Evolution during Vertebrate Development. International Journal of Molecular Sciences. 2023; 24(18):14154.
- Kulandaisamy et al. Repurposing of FDA Approved Drugs Against SARS-CoV-2 Papain-Like Protease: Computational, Biochemical, and in vitro Studies. Front Microbiol. 2022;13:877813.
- Ivanov I, Kakularam KR, Shmendel EV, Rothe M, Aparoy P, Heydeck D, Kuhn H. Oxygenation of endocannabinoids by mammalian lipoxygenase isoforms. Biochim Biophys Acta Mol Cell Biol Lipids. 2021 Jun;1866(6):158918. doi:10.1016/j.bbalip.2021.158918.
- Chaudhary N, Aparoy P. Application of per-residue energy decomposition to identify the set of amino acids critical for in silico prediction of COX-2 inhibitory activity. Heliyon. 2020;6(10):e04944. doi:10.1016/j.heliyon.2020.e04944.
- Chaudhary N, Aparoy P. Deciphering the mechanism behind the varied binding activities of COXIBs through Molecular Dynamic Simulations, MM-PBSA binding energy calculations and per-residue energy decomposition studies. J Biomol Struct Dyn. 2017 Mar;35(4):868-882. doi: 10.1080/07391102.2016.1165736.
- Gupta A, Aparoy P. Insights into the structure activity relationship of mPGES-1 inhibitors: Hints for better inhibitor design. Int J Biol Macromol. 2016. Jul;88:624-32. doi: 10.1016/j.ijbiomac.2016.03.038.
- Singh O, Sawariya K, Aparoy P. Graphlet signature-based scoring method to estimate protein-ligand binding affinity. R Soc Open Sci. 2014 Dec 10;1(4):140306. doi: 10.1098/rsos.140306.
- Filosa R, Peduto A, Aparoy P, Schaible AM, Luderer S, Krauth V, Petronzi C, Massa A, de Rosa M, Reddanna P, Werz O. Discovery and biological evaluation of novel 1,4-benzoquinone and related resorcinol derivatives that inhibit 5-lipoxygenase. Eur J Med Chem. 2013 Sep;67:269-79. doi: 10.1016/j.ejmech.2013.06.039.
- Aparoy P, Reddy KK, Reddanna P. Structure and ligand based drug design strategies in the development of novel 5- LOX inhibitors. Curr Med Chem.2012;19(22):3763-78. doi: 10.2174/092986712801661112.
- Kuntal BK, Aparoy P, Reddanna P. EasyModeller: A graphical interface to MODELLER. BMC Res Notes. 2010 Aug 16;3:226. doi: 10.1186/1756-0500-3-226.
- Aparoy P, Reddy RN, Guruprasad L, Reddy MR, Reddanna P. Homology modeling of 5-lipoxygenase and hints for better inhibitor design. J Comput Aided Mol Des. 2008 Sep;22(9):611-9. doi: 10.1007/s10822-008-9180-0.
Molecular modelling and Simulation studies to get insights into the inhibitor binding site in Isocitrate Dehydrogenase-1 mutants: In silico and experimental studies to develop novel anti- cancer therapeutics ~ 39 lakhs, funded by ICMR (2023 to 2026). Role: Principal Investigator.
- Application of bioinformatics and structure based molecular modeling approaches for Trichoderma reesei Cel7A engineering, ~ 28 lakhs, funded by IIPE (2022 to 2025). Role: Project Investigator.
- Development of 5-LOX specific scoring function and application of fragment based free energy methods for the development of anti-cancer drug candidate, ~ 72 lakhs, funded by ICMR (2019 to 2023). Role: Principal Investigator
- Structure-based design of
nanobody inhibitors against EGFR: A Protein engineering approach to develop novel
therapeutics for lung cancer, ~ 67 lakhs, funded by ICMR (2019 to 2022). Role: Co-Investigator
- Development of 12-LOX specific scoring function and pharmacophore model: Design and Biological Evaluation of novel natural product derived inhibitors ~ 28 lakhs, funded by ICMR (2018 to 2022). Role: Principal Investigator
Awards & Honors
- Best Faculty award-2022 at IIPE
- UGC-ePathshala module on molecular docking in 2016
- Selected for SERB IUSSTF Post-Doctoral Research award in 2016
- Selected for UGC Raman Post-Doctoral Research award in 2016
- Selected for UGC- DS Kothari Post-Doctoral Fellowship in 2010
- GATE - 2004, All India Rank -43
- Selected for CSIR-JRF in 2004
- Within IIPE:
- Presently, Associate Dean (R&D)
- Previously, Department In-charge (H&S), Warden
- Other institutions:
- External expert in CSIR assessment committee constituted in the area of “Biosciences & Biotechnology” in 2019 and 2022.
- Mr. Sahanawaz Parvez
- Ms. Anamika Kumari
- Ms. Sonam Grewal
- Dr. Omkar Singh
- Current position - Postdoctoral Researcher at National Cancer Institute (NCI), National Institute of Health (NIH), USA
- Title of the thesis - Development of target specific and systems biology based scoring methods for the quantification of protein ligand interactions
- Dr. Ashish
- Current position - Research Associate at CSIR-Institute of Himalayan Bioresource Technology
Title of the thesis - Development of reliable in silico screening methods for the identification of novel mPGES-1 inhibitors
- Dr. Neha
- Current position - Assistant Professor at Govt Degree College, Himachal Pradesh
Title of the thesis - Hints for COX-2 inhibitor design: Molecular dynamics based SAR characterization and ligand based analysis