Structure–Activity Relationship Target Prediction Studies of Clindamycin Derivatives with Broad-Spectrum Bacteriostatic Antibacterial Properties

Abstract

This study investigated the potential of clindamycin derivatives with broad-spectrum antibacterial properties. The main goal was to identify new antibacterial targets to lay the foundation for developing novel antimicrobial agents. This research used molecular docking and dynamics simulations to explore how clindamycin derivatives could combat bacterial resistance and widen their antibacterial capabilities. Three different clindamycin derivatives were studied against 300 target proteins. Among these, 26 proteins were found to be common targets for all three derivatives. After further screening through molecular docking and dynamics simulations, four specific protein targets were identified. Notably, one of these targets, cell division protein FtsZ, was found to be primarily located in the cyto and cyto_nucl compartments. These findings suggest that clindamycin derivatives have the potential to address bacterial resistance and broaden their antibacterial effectiveness through these identified protein targets.

Exploring Cinnamoyl-Substituted Mannopyranosides: Synthesis, Evaluation of Antimicrobial Properties, and Molecular Docking Studies Targeting H5N1 Influenza A Virus

“…This technique is commonly utilized in the drug design process to aid in the discovery or development of new compounds with desirable properties. In this investigation, we conducted SAR studies, drawing inspiration from the membrane permeation hypothesis described by Hunt [49] and Kim [50]. The molecules were specifically designed to target the H5N1 influenza virus, with the 6VMZ receptor chosen as the primary target.…”

Clindamycin Derivatives: Unveiling New Prospects as Potential Antitumor Agents

“…However, the exploration of its potential application in the realm of oncology has been relatively understudied in conventional perspectives. In recent investigations [ 3 ], the Intersection of Three Clindamycin Derivative Targets showed a series of Clindamycin derivatives, notably compounds 3 and 3e in Figure 1 , had demonstrated a broader spectrum of antimicrobial activity compared to conventional antibiotics. Intriguingly, these compounds exhibit significant activity not only against Gram-positive bacteria but also manifest inhibitory effects on other microbial species, underscoring their extended antimicrobial repertoire.…”

“…Interestingly, during the design phase of compounds 3 and 3e , our focus was initially on targeting efflux pumps present on the cell membranes of bacteria and other microorganisms [ 3 ]. It is conceivable that targets on the microbial cell membrane and those associated with GPCRs may share structural similarities.…”