Abstract
Heterocyclic compounds with thiazole moiety are one of the most promising compounds in the medicinal chemistry possessing numerous therapeutic activities. The present was designed to study the high throughput in silico screening of 10 designed 2-phenyl-amino thiazole derivatives as a potent FABH inhibitor in Molegro virtual docker software (Version 6.0) using 3iL9 as PDB. The docking results showed mol dock score of -90.94 with four hydrogen bonding for the standard drugs griseofulvin, while on the other hand, N-substituted thiazole derivatives S2, S5, S6, S7, S8, and S9 exhibited excellent mol dock score, ranged from -102.612 to -144.236, hydrogen bonding (4-10), and docking score ranged from -104.873 to -143.593. Similarly, another in silico study was done using online PASS software and the compounds S1, S2, S5, S6, S7, S8, and S9 have Pa ranged between 0.310 to 0.411 and showed good antibacterial activity whereas, compounds having Pa ranged between 0.216 to 0.334 demonstrated potent antifungal activity when compared to standard drugs. Thus, the present study affirmed the significant antimicrobial potential of some designed N-substituted thiazole derivatives based on their mol dock values and other parameters when studies in silico and the obtained results will provide data support and offer perspectives in future researches to develop potent antimicrobial agents from these N-substituted thiazole derivatives.
Highlights
Thiazole, a five-member ring has molecular formula C3H3NS, indicating the presence of sulfur and nitrogen atoms, this ring plays a very crucial and important role amongst heterocyclic compounds [1]
In silico molecular docking studies The interaction of standard and test compounds was compared and the score calculated as mol dock score, re-rank score, and the number of hydrogen bond interactions
Thiazole moiety can target different receptors such as DNA gyrase, GlcN-6-P synthase, COX, LOX, DFHR, and MOA, etc, but 3iL9 was utilized as FabH inhibitor target PDB in the in silico studies to investigate the potent antifungal derivatives
Summary
A five-member ring has molecular formula C3H3NS, indicating the presence of sulfur and nitrogen atoms, this ring plays a very crucial and important role amongst heterocyclic compounds [1]. Docking studies Molecular docking is defined as a technique for checking drug molecule bio-molecular interactions for the discovery of new drugs as well as a new use of the standard drug. This technique provides us with a mechanistic study point of view and helps molecule (ligand) to bind with the specific receptor of the target at a specific region of the DNA/protein (receptor) [11]. Molecular docking is very useful to forecast the outcome of the ligand-receptor complex [12]. Molecular docking is used to evaluate the exact confirmation of the ligand-receptor complex with an objective of least binding energy. Discovery studio software helps in preparing ligand in PDB format, and by Corresponding author: Shivkant Sharma PG Research ScholarInstitute Of Pharmaceutical Sciences, Kurukshetra University,Kurukshetra, Haryana, 136119
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
