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 228
- Downloads 0
Distribution of Intestinal Parasites Detected between September 2011-2018 at Dokuz Eylül University Medical Faculty Hospital
Objective: Intestinal parasitic diseases are important public health problems in our country as well as in the world. In this study, intestinal parasites were investigated in patients admitted to Dokuz Eylül University H...
Molecular Characterization and Phylogenetic Analyses of Oestrus ovis Larvae Causing Human Naso-pharyngeal Myiasis Based on CO1 Barcode Sequences
Objective: The identification and molecular characterization of the bot fly larvae from an infected human with naso-pharyngeal myiasis in Turkey were aimed in this study. Methods: A total of 8 bot fly larvae from a 49-y...
Genotyping of Cutaneous Leishmaniasis Cases Detected Before and After Migration with Real-Time Polymerase Chain Reaction in Hatay
Objective: Leishmania tropica (L. tropica) and Leishmania infantum (L. infantum) are the species causing cutaneous Leishmaniasis (CL) in Turkey. There was a wave of immigration due civil war in Syria in 2011. Migration f...
Globalisation and Ocular Parasitic Infections: A Review of Recent Studies
Ocular parasitic infections, which lead to significant morbidity and mortality in particular areas, have been shifting from endemic areas to other regions due to tourism, wars and migrations in recent years. This study a...
The Investigation of Prevalence of Demodex spp. in University Students: The Case of the Faculty of Health Sciences
Objective: The aim of this study was to determine the prevalence of Demodex spp. in college students, mostly adolescent individuals. Methods: A questionnaire including questions about the risk factors of Demodex spp. wa...