METHOD FOR IDENTIFYING POTENTIAL ANTILEISHMANIAL AGENTS

Abstract

ABSTRACT A method (100) for identifying potential antileishmanial agents. Further, the method comprising performing virtual screening of a database of commercially available natural compounds to select candidate molecules. Further, the method (100) comprising the steps of preparing ligands by generating two-dimensional (2D) and three-dimensional (3D) structures of the selected compounds using ChemBioDraw software. Further, the method (100) comprising the steps of validating the structure of an arginase receptor protein by assessing the reproducibility of docking results using root mean square deviation (RMSD) measurements. Further, the method (100) comprising the steps of conducting molecular docking of the prepared ligands into the active site of the arginase receptor (PDBID: 2AEB) using AutoDock Vina software to evaluate their binding affinities. Further, the method (100) comprising the steps of performing ADME (Absorption, Distribution, Metabolism, E

Specification

Description:FIELD OF THE DISCLOSURE
[0001] This invention generally relates to the field of pharmaceuticals and specifically pertains to a method for identifying potential antileishmanial agents through virtual screening and molecular docking of natural compounds, aimed at discovering effective treatments for Leishmania infections while minimizing reliance on synthetic chemicals.
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] Leishmaniasis is a significant public health concern caused by parasitic protozoa of the genus Le , Claims:1. A method (100) for identifying potential antileishmanial agents, the method comprising the steps of:
performing virtual screening of a database of commercially available natural compounds to select candidate molecules;
preparing ligands by generating two-dimensional (2D) and three-dimensional (3D) structures of the selected compounds using ChemBioDraw software;
validating the structure of an arginase receptor protein by assessing the reproducibility of docking results using root mean square deviation (RMSD) measurements;
conducting molecular docking of the prepared ligands into the active site of the arginase receptor (PDBID: 2AEB) using AutoDock Vina software to evaluate their binding affinities; and
performing ADME (Absorption, Distribution, Metabolism, Excretion) analysis on the identified compounds to assess their drug-like properties and bioavailability.

2. The method (100) as claimed in claim 1, wherein the virtual screening is conducted using the ZINC database and the selected candidate molecules a

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