Published Paper Details:

Ladyfinger (Abelmoschus esculentus) is very prone to bacterial diseases, and the bacterial wilt caused by Ralstonia solanacearum is one such disease that presents formidable challenges in the domain of agricultural production. The current research work has been carried out with a view to ascertain the anti-bacterial potential of phytochemicals against some of the bacterial diseases in ladyfinger, particularly against Ralstonia solanacearum. Computational methodologies have been adopted in the present study by using a combination of bioinformatics tools for evaluating antibacterial potential with molecular docking studies of antibacterial phytochemicals. The MBGD database was used to identify candidate genes of Ralstonia solanacearum. Building and analysis of gene networks were done using Cytoscape and STRING. Then, the hub gene identification was performed with CytoHubba based on the following 12 parameters: MCC, DMNC, MNC, Degree, EPC, Bottleneck, EcCentricity, Closeness, Radiality, Betweenness, Stress, Clustering coefficient. The 'obg' identified hub gene was further modeled in SWISS-MODEL for its protein structure prediction. Literature studies were used to identify potential phytochemical ligands, which were further screened virtually using ADMETLab 3.0 according to their ligand properties for absorption, distribution, metabolism, excretion, and toxicity. Molecular docking studies were finally done using SeamDock, taking the identified priority gene as the receptor and the 20 screened phytochemicals. Molecular docking studies revealed the antibacterial potential of Conessine (C24H40N2) obtained from stem bark of Holarrhena floribunda (-9.01 kcal/mol), member of family Apocynaceae, to be a drug of efficacy for the treatment of bacterial wilt in ladyfinger plants. The results indicate several phytochemical candidates, possibly from plants of renowned antimicrobial properties, to show promising interactions with the Ralstonia solanacearum hub gene. It uses computational and experimental approaches to enhance the understanding of natural compounds in controlling bacterial diseases in ladyfinger cultivation.