Polamarasetty Aparoy

Associate Professor, Department of Biology

Research Interest:

  • Structural Bioinformatics
  • Molecular Modeling and Simulations
  • Protein Engineering and Ligand Design 





Teaching Interests

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)

Professional Experience

  • Assistant Professor - Indian Institute of Petroleum & Energy (July 2019 - till date)
  • Assistant Professor - Central University of Himachal Pradesh (November 2012 to July 2019)

Journal Publications

‪aparoy p‬ - ‪Google Scholar‬

Selected Publications:

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.  
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.

Research Projects

  1. 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.
  2. 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.
  3. 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
  4. 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
  5. 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

Administrative Responsibilities:

  • 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.

Phd Students:

Current Students:

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

Awarded Students: 

  • 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