Work

Virtual Screening of Leishmania calpain natural inhibitors: Prediction of 21 molecules with suitable phrmacokinetic profiles to drug prototypes

Year: 2025

Type: article

Abstract: Leishmaniasis affects about one million people globally every year. This vector-born disease, caused by Leishmania protozoa, has two main clinical forms:cutaneous and visceral leishmaniasis. Despite this widespread impact, currenttherapeutic options are limited, highlighting the urgent need for newleishmanicidal compounds. This study employed an in-silico screeningapproach to identify Leishmania spp. calpain natural inhibitors by means of alarge-scale molecular docking. Generating a Leishmania calpain 3D model weidentified crucial binding sites. A total of 187,119 molecules were analyzed, andthe 200 with the most favorable binding energies (-10.1 kcal/mol to -12.3kcal/mol) were selected for further bioavailability assessment, leading to 21virtual screening hits as potential oral antileishmanial drugs. The priordemonstration of anti-leishmanial activity for ligands such as cocsoline,cocsuline, and WIN-64821 validated the virtual screening process. The findingsstill need to be confirmed within experimental biological systems.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.15376313

Authors: Cardoso Gomes, Camila C., Júnior, Edivaldo, Santos, Walter, Pinto Costa Rocha, Vinícius, Soares, Milena, Garcez, Lourdes Maria

Institutions: Instituto Evandro Chagas, Serviço Nacional de Aprendizagem Industrial, Universidade SENAI CIMATEC, Fundação Oswaldo Cruz

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: green

OpenAlex ID: W6893278093

FWCI:

Cites:

Cited by:

Related to: