The anti-pathogenic activity and DNA gyrase inhibition of freshwater crabs (Barytelphusa cunicularis) are related to their structure-activity relationship.

Chavan, Sanjay; Beldar, Anil G.; More, Rekha B.

For screening purposes, there has been interest in creating natural product scaffolds that closely resemble drug-like compounds utilizing combinatorial chemical approaches. Various screening techniques are being developed to improve the data mining and drug development campaigns' usage of natural materials. From the tissue extract of the freshwater crab Barytelphusa cunicularis, four chemicals were shown to have biological activity against both grampositive and gram-negative bacteria, including E. coli and B. subtilis, and S. aureus. Four pathogens were used in this study: A. niger, M. furfur, A. flavus, and P. Chrysosporium. Flavus and P. Chrysosporium, but poorly against A. Niger and M. Furfur. To further the development of potential therapeutics, structure-activity relationship (SAR) analysis via a virtual screening protocol was conducted. Bioactivity assessments confirmed the compounds' efficacy against both bacterial and fungal targets. Molecular docking analyses revealed that all four organic compounds exhibit favorable absorption, distribution, metabolism, excretion, and toxicity (ADME/T) properties and bind with the protein DNA gyrase at diverse sites. In conclusion, the compounds' notable activity with DNA gyrase suggests their potential for drug design exploration.

CRABS; DNA topoisomerase II; DATA mining; DNA-binding proteins; DRUG development; VIRTUAL high-throughput screening (Drug development); ESCHERICHIA coli; PATHOGENIC microorganisms; FRESHWATER crabs; METABOLISM

Bioorganic & Medicinal Chemistry Reports, 2024, Vol 7, Issue 2, p20

2667-6028

Academic Journal

10.25135/bmcr.34.2405.3223