Comprehensive computational and pharmacokinetic investigation of an amide derivative (C34H34N8O4S2) as a potential drug candidate for tuberculosis: Unraveling structural analysis and reactivity descriptors

Abstract

Despite the early success of tuberculosis combination therapies, which have high cure rates and low relapse rates, drug-resistant strains of Mycobacterium tuberculosis have continued to emerge in both high- and low-incidence regions. This has made the exploration of antitubercular compounds highly important; thus, the present study explored the antitubercular activities of amide derivatives (BTPs). This research utilized computational techniques, particularly DFT at the ωB97XD/6–311++g(2d,2p) level of theory, to explore various aspects of a chemical compound, including the nature of chemical bonds and intra/intermolecular bonding analysis. The antitubercular activities of the investigated compounds were assessed through pharmacokinetics and molecular docking studies. This study reported substantial findings, beginning with high energy gaps of 8.072 eV, 8.074 eV, 7.954 eV, and 8.0736 eV for ACE, DMSO, gas, and water, respectively, defining the stability of the investigated compound. Pharmacokinetic studies revealed that carcinogenicity, hepatotoxicity, cytotoxicity, mutagenicity, and immunogenicity were all predicted to be inactive, with probabilities of P = 0.57, P = 0.97, P = 0.78, P = 0.85, and P = 0.99, respectively. Furthermore, molecular docking studies revealed that the interaction of the compound with the EmbC receptor (PDB ID: 3PTY) resulted in a good binding affinity of −7.0 kcal/mol with six (6) hydrogen bonds, suggesting that it is a potential candidate antitubercular compound. Therefore, the amide derivatives studied herein are recommended for exploration, particularly in in vitro and in vivo analyses.