METHOD FOR IDENTIFYING POTENTIAL HIV INTEGRASE INHIBITORS

Abstract

ABSTRACT A method (100) for identifying potential HIV integrase inhibitors. Further, the method comprising collecting a dataset of chemical compounds. Each compound is derived from Cryptolepine and its analogues, and ensuring that the compounds comply with Lipinski's Rule of Five to assess their drug-like properties. Further, the method (100) comprising the steps of performing in-silico molecular docking simulations of the collected compounds against a target HIV integrase protein structure to evaluate binding affinities and interaction profiles. Further, the method (100) comprising the steps of analyzing the docking results to identify compounds with favorable binding scores and significant steric and hydrogen bond interactions with key amino acid residues of the HIV integrase active site. Further, the method (100) comprising the steps of evaluating the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of the identified

Specification

Description:FIELD OF THE DISCLOSURE
[0001] This invention generally relates to the field of pharmaceutical sciences and, in particular, relates to a method for identifying and evaluating molecular inhibitors targeting HIV integrase, specifically focusing on compounds derived from Cryptolepine and its analogues, aimed at developing effective therapeutic agents for the treatment of HIV/AIDS.
BACKGROUND
[0002] The subject matter discussed in the background section should not be assumed to be prior art merely as a result of its mention in the background section. Similarly, a problem mentioned in the background section or associated with the subject matter of the background section should not be assumed to have been previously recognized in the prior art. The subject matter in the background section merely represents different approaches, which in and of themselves may also correspond to implementations of the claimed technology.
[0003] The human immunodeficiency virus (HIV) remains a significant global health challenge, a , Claims:1. A method (100) for identifying potential HIV integrase inhibitors, the method comprising the steps of:
collecting a dataset of chemical compounds, wherein each compound is derived from Cryptolepine and its analogues, and ensuring that the compounds comply with Lipinski's Rule of Five to assess their drug-like properties;
performing in-silico molecular docking simulations of the collected compounds against a target HIV integrase protein structure to evaluate binding affinities and interaction profiles;
analyzing the docking results to identify compounds with favorable binding scores and significant steric and hydrogen bond interactions with key amino acid residues of the HIV integrase active site; and
evaluating the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of the identified compounds to determine their pharmacokinetic profiles and suitability for further development as therapeutic agents against HIV.

2. The method (100) as claimed in claim 1, wherein the step of anal

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