0891-2856053

aparoy.bio@iipe.ac.in

B.Tech. Courses:

• Fundamentals of Biological Systems,
• Biochemical Engineering
• Bioenergy

PhD courses:

• Biomolecules & Biochemistry
• Computer Aided Protein & Small Molecule Design
• Biofuels & Bioenergy

• Ph.D. - University of Hyderabad (2010)
• M.Sc. - University of Hyderabad (2004)

• Associate Professor - Indian Institute of Petroleum & Energy (May 2023 - till date)
  
• Assistant Professor - Indian Institute of Petroleum & Energy (July 2019 - May 2023)
• Assistant Professor - Central University of Himachal Pradesh (November 2012 to July 2019)
• UGC-DS Kothari PDF - University of Hyderabad (September 2010 to November 2012) 

‪aparoy p‬ - ‪Google Scholar‬

Selected Publications:

1. Grewal S, Ghosh B, Narayan U, Aparoy P. Computational strategies for unraveling insights from known inhibitors for further lead optimization: A case study on Celecoxib analogues. Sci Rep. 2026 Jan 30;16(1):6720. 
2. Bajaj M, Kumar R, Pandey V, Parvez S, Tanneru HK, Aparoy P, Karnati R. Integrative machine learning-guided in silico and in vitro approach reveals selective small molecule inhibitors targeting mutant IDH1. RSC Adv. 2025 Dec 18;15(59):50944-50962. 
3. Parvez S, Bhavani KS, Chanchayya Gupta C, Werz O, Aparoy P. Molecular dynamics simulations to decipher the hotspots at the allosteric site of human 5-lipoxygenase. J Mol Graph Model. 2025 May;136:108940. 
4. Chen X, Parvez S, Wiegand HF, Wu L, Stehling S, Borchert A, Yang J, Aparoy P, Kuhn H. Arachidonoyl-carnitine and arachidonoyl-coenzyme A are suitable substrates for mammalian ALOX isoforms. J Lipid Res. 2025 Aug;66(8):100861. 
5. 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.
   
6. 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.
   
7. 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.
8. 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.
9. 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.
10. 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.  
11. 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.
12. 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.
13. 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.
14. 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.
15. 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.

1. Development and performance evaluation of in-situ microbial flooding EOR process to improve recovery efficiency in harsher reservoir conditions, (Total budget - 47.09 lakhs, funded by ONGC Energy Centre (Aug 2024 to Feb 2026). Role: Co-Principal Investigator
2. 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 (Total budget- 39.8 lakhs); funded by ICMR (2023 to 2026). Role: Principal Investigator.
3. Application of bioinformatics and structure based molecular modeling approaches for Trichoderma reesei Cel7A engineering (Total budget -28 lakhs); funded by IIPE (2022 to 2026). Role: Project Investigator.
4. Development of 5-LOX specific scoring function and application of fragment based free energy methods for the development of anti-cancer drug candidate (Total budget- 85.67 lakhs); funded by ICMR (2019 to 2023). Role: Principal Investigator
5. Structure-based design of nanobody inhibitors against EGFR: A Protein engineering approach to develop novel therapeutics for lung cancer (Total budget ~67 lakhs); funded by ICMR (2019 to 2022). Role: Co-Investigator 
6. Development of 12-LOX specific scoring function and pharmacophore model: Design and Biological Evaluation of novel natural product derived inhibitors (Total budget- 40.48 lakhs); funded by ICMR (2018 to 2022). Role: Principal Investigator

• 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.
  • Visiting Scientist at Friedrich Schiller University, Germany; Nov/Dec 2023
    
  • Visiting Professor at Gdańsk University of Technology from 04/03/2025 to 17/03/2025.
    

Current Students:

• Mr. Sahanawaz Parvez
  
• Ms. Anamika Kumari
• Ms. Sonam Grewal
• Ms. Aleesha

• 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