In-Silico Identification of the Best Compound Against Leishmania infantum: High Throughput Screening of All FDA Approved Drugs
Journal Title: Turkish Journal of Parasitology - Year 2019, Vol 43, Issue 4
Abstract
Objective: Current in-silico research was designed and administered for the screening of 20000 Food and Drug Administration-approved drug compounds with the goal of finding promising drugs against lipophosphoglycan (LPG) and γ-glutamylcysteine synthetase (γ-GCS) of Leishmania infantum. Methods: After the protein sequence of both targets was taken, the 3D structures of protein of interest were predicted and validated. Molecular docking was done among the two putative targets (LPG and γ-GCS) and approved compounds were selected using AutoDock 4.2 program to predict ligand-receptor interactions. Results: After docking experiment was done on 20000 drug compounds, a total number of seven ligands, two for γ-GCS receptor and five for LPG receptor, were assigned as novel, potent anti-leishmanial drugs based on their binding affinity and energy. Of those, five ligands possessed cytotoxic and anti-cancer characteristics and showed good binding capacity to LPG receptor with ΔGbinding up to 8.5 kcal/mol more negative; while two compounds showed good binding capacity to glutamyl receptor with ΔGbinding up to 7.8 kcal/mol more negative. Conclusion: The latest software-based methods are powerful tools for scanning and predicting new peptide templates specific to biological targets in organisms for new drug discovery. However, the use of in vitro and in vivo techniques is a requirement for better evaluation of the potential of projected ligands with the help of in-silico approaches, identifying molecular mechanism of action of the more active compounds is possible. This can help in defining the most likely molecular target, so that the subsequent optimization using in vitro and in vivo techniques can be undertaken.
Authors and Affiliations
Jasem Saki, Farnoush Shadnoush, Reza Arjmand, Fakher Rahim
Keywords
Related Articles
- EP ID EP676844
- DOI 10.4274/tpd.galenos.2019.6290
- Views 212
- Downloads 0
A Rare Cause of Healthcare-associated Infection in a Pediatric Infectious Diseases Unit
No summary
Demodex Infestation in Patients with Rosacea
Objective: Although the etiology of rosacea is not known exactly, it is thought as a multifactorial disease. Demodex spp. are asymptomatic saprophytic ectoparasites living in hair follicles and sebaceous glands. The aim...
Ophthalmomyiasis Externa: A Case Report
Ophthalmomyiasis is the infestation of the eye with fly larvae. Oestrus ovis is one of the most common causes of ophthalmomyiasis worldwide. Herein, we describe a case of external ophthalmomyiasis caused by Oestrus ovis...
Evaluation of Malaria Cases Detected in Antalya Province between 2012 and 2017
Objective: Malaria is an important infectious disease that is transmitted by female mosquitoes of the genus Anopheles infected with parasites of the genus Plasmodium. In this research, it was aimed to contribute to the o...
‘‘Anti-lice Protector Shampoo’’: Clinical Study Shows Lack of Efficacy of Coconut Oil Derivatives in the Elimination of Head Louse Infestation
Objective: Coconut oil and its derivatives are widely thought to kill head lice by occlusion and asphyxiation. There is no evidence in support of coconut derivative-based products sold to treat pediculosis. This study wa...