Identification of potential HIV inhibitors using virtual screening and molecular modeling approaches

Kamaldeep Kaur, Piyush Kumar Yadav* , Anish Kumar

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ABSTRACT

Ritonavir is an antiretroviral drug used for the cure of HIV infection. However, according to the medical evidences, the development of an emerged resistance against ritonavir action is due to the occurrence of various mutations in HIV protease gene. It highlights the necessity to develop capable inhibitor for the intervention of ritonavir resistance in HIV protease. In the current research, unique form of lead molecule was recognized using virtual screening, molecular docking and molecular dynamics technique. The virtual screening analysis was performed using PubChem database by applying ritonavir as query and refinement of the data was done via molecular docking approach. The Lipinski rule of five was applied for the investigation of ADMET properties and to evaluate the bioavailability of the compounds. After that, potential drug candidates emerged from screening was tested for the toxicity profiles, drug likeness and other physio-chemical properties of drugs by OSIRIS server. Eventually, to validate the binding property of active compound, molecular dynamics simulation was also implemented. This study evidently confirms that CID:22863038, surely have the potential to inhibit HIV protease undoubtedly effective to tackle the drug resistance in HIV.

Keywords: Drug resistance, Ritonavir, HIV protease, Virtual screening, Molecular docking, Molecular dynamics simulation.

How to cite this article: Yadav PK, Kumar A, Kaur K. Identification of potential HIV inhibitors using virtual screening and molecular modeling approaches. Int J Drug Deliv Technol. 2026;16(6s): 506-528; DOI: 10.25258/ijddt.16.6s.54

Source of support: Nil

Conflict of interest: None