Computational Expedition into Antibacterial Drug Discovery: In-Silico Design and Docking Studies of Novel Ciprofloxacin-1,3,4-Thiadiazole Derivatives

Abstract

Introduction The research work focused on the in-silico design and docking studies of novel derivatives of Ciprofloxacin fused with 1,3,4-thiadiazole moieties as potential antibacterial agents. The rationale behind this computational expedition was to harness the benefits of rational drug design and molecular docking to enhance the antibacterial activity of Ciprofloxacin, a widely used fluoroquinolone antibiotic.

Objectives: Employing advanced in-silico methods, a range of derivatives was developed and analysed through molecular docking simulations against specific bacterial targets. The binding affinities and interaction patterns of these derivatives with essential bacterial enzymes or proteins were completely investigated using computational methods

Methods: The study revealed promising outcomes, highlighting several derivatives that exhibited heightened binding affinities, suggesting a potential for enhanced antibacterial efficacy compared to the original compound, ciprofloxacin. Particularly noteworthy were structural alterations in the 1,3,4-thiadiazole component, showing significant impacts on the binding interactions, offering promising avenues for personalized drug design strategies against bacterial infections.

Results: The identified compounds from this study hold promise for future development as potent antibacterial drugs, contributing to the ongoing efforts to combat antibiotic resistance and address the pressing need for novel therapeutic options in the field of infectious diseases.

Conclusions: The study aimed to enhance the antibacterial activity of Ciprofloxacin by designing and docking novel derivatives with 1,3,4-thiadiazole moieties. Advanced in-silico methods were used to analyze binding affinities and interaction patterns with bacterial targets. The results showed promising outcomes, with several derivatives showing heightened binding affinities. Structural alterations in the 1,3,4-thiadiazole component showed significant impacts on binding interactions.