Identification of novel DNA gyrase inhibitor by combined pharmacophore modeling, QSAR analysis, molecular docking, molecular dynamics, ADMET and DFT approaches.

DNA gyrase, an ATP-dependent enzyme, plays a critical role in DNA replication, transcription, and recombination in Mycobacterium tuberculosis (MTB). While fluoroquinolones are effective antibacterial agents targeting DNA gyrase, their clinical use is often limited due to side effects and the emergence of bacterial resistance. In this study, we developed a quantitative structure-activity relationship (QSAR) model to predict the anti-tubercular activity of Quinoline-Aminopiperidine derivatives targeting the DNA gyrase enzyme, using a dataset of 48 compounds obtained from the literature.

Quantitative structure activity relationship (QSAR) modeling study of some novel thiazolidine 4-one derivatives as potent anti-tubercular agents.

This study aims to develop a QSAR model for Antitubercular activity. The quantitative structure-activity relationship (QSAR) approach predicted the thiazolidine-4-ones derivative's Antitubercular activity. For the QSAR study, 53 molecules with Antitubercular activity on H37Rv were collected from the literature.

Data on molecular docking of naturally occurring flavonoids with biologically important targets.

Flavonoids in nature are known to possess various activities such as anti-inflammatory, antimicrobial, anticancer, antioxidant, neuroprotective, anti-HIV activities etc., The molecular docking was performed by 26 naturally occurring flavonoids with selected targets COX-2, hydroxyacyl-ACP dehydratase, tyrosinase from , isomaltase from , Human IkB kinase beta, Human ABC transporter, topoisomerase II, topoisomerase IV, N-myristoyltransferase from , Peptide deformylase from , polypeptide deformylase from . The analysis was based on docking score, glide energy, interactions type (bond type and distance) and interaction with amino acids.