Molecular Modeling Data for a Novel Leishmania Tropica Inhibitor Candidate

A 326.8 KB PDF file authored by Mehmet Murat Yasar and last updated in March 2026. The document details computational analysis of a protein from Leishmania tropica and the evaluation of a synthesized ligand, benzo[d][1,3]dioxol-5-yl 4-acetamidobenzenesulfonate, as a potential inhibitor.

Use Cases

• Benchmarking molecular docking and dynamics simulation workflows based on the described 300-ns GROMACS simulation.
• Training predictive models for ligand binding affinity based on the reported ΔG = -6.29 kcal/mol and hydrogen bond data.
• Analyzing ADMET properties for sulfonate ester compounds using the referenced SwissADME and ADMETlab tools.
• Studying protein-inhibitor interactions for the ITS1 gene region protein of L. tropica, described as 875 amino acids long.

Strengths

• Specific molecular binding affinity (ΔG = -6.29 kcal/mol) and interaction details (4 hydrogen bonds) are reported.
• Analysis includes results from multiple computational tools (ProTox-III, DataWarrior, SwissADME, ADMETlab).
• The 300-ns molecular dynamics simulation provides a basis for stability assessment.

Limitations

• The primary data format is a PDF (326.8 KB), limiting direct computational use of raw simulation or docking data.
• Row count and column-level documentation are absent; data must be extracted from the narrative.
• The authors note that experimental studies are required to confirm the inhibitory efficacy.

Provenance

Source

figshare, author Mehmet Murat Yasar.

Collection Method

Computational biomolecular techniques including molecular docking and dynamics simulation.

Time Range

Publication date suggests research was conducted circa 2026.

Freshness

Last updated 2026-03-18 10:18:20

Geography

Study focuses on Leishmania tropica, a parasite with global health impact.