Antibacterial Property and Molecular Docking Studies of Leaf Calli Phytochemicals of Bridelia scandens Wild.

Abstract

Background: Bridelia scandens Wild. (Euphorbiaceae) leaves are widely used to cure asthma, bronchitis pleurisy, exudation, sores in mouth and genital cancers. Objective: To evaluate antibacterial activity of the leaf calli methanol extract (LCME). Materials and Methods: Mass production of leaf calli was established on MS medium supplemented with 0.5 mg/L BAP and 0.5 mg/L 2, 4-D. Methanol extract of the dried calli was subjected to HR-LCMS analysis, antibacterial screening of the extract was carried out against human pathogenic clinical isolates. Molecular docking study of HR-LCMS identified compounds was performed by docking with bacterial enzyme DNA gyrase. Results: HR-LCMS analysis of LCME shows that the compounds azaperone bifonazole, fusidic acid, lasalocid and quinine as the major constituents. The antibacterial screening of LCME against clinical pathogens showed significant bactericidal activity against the strains Staphylococcus aureus (17.67±0.88 mm.d.), Streptococcus pneumonia (13.67±0.33), Pseudomonas aeruginosa (16.33±0.67), Salmonella typhi (17.67±0.33), and Vibrio cholera (15.33±0.33) as compared to the standard drug ciprofloxacin. The molecular docking of lasalocid against the bacterial enzyme DNA gyrase exhibited good binding affinity of-4.9 kcal/mol, good drug likeness (2.5589), 2 hydrogen bonds and hydrophobic interaction with 7 amino acid residues, so that lasalocid processes good inhibitor as compared to other 4 compounds. Conclusion: LCME of Bridelia scandens showed significant antibacterial activity against Staphylococcus aureus and Salmonella typhi. Lasalocid is the major phytocomponent of LCME which exhibited good inhibitory activity against bacterial enzyme DNA gyrase. This investigation supported traditional claim of LCME as potential antibacterial drug.

Chemical Profiling of Buchanania Lanzan Spreng Essential Oil and Its Biological Activities

“…The essential oil shows significant inhibitory activities against the two multidrug-resistant reference strains of V. cholerae and S. aureus was 66.821% and 52.790% at 80 mg/ml showed more potent activities than other strains of bacteria. Further, establish the findings obtained in our previous study [29] of B. lanzan oil were more effective against Gram-negative bacteria.…”

Cheminformatic Characterization of Natural Antimicrobial Products for the Development of New Lead Compounds

“…Computational strategies, such as cheminformatic characterization offer the potential to resurrect many valuable NPs from the graveyard for antimicrobial hit identification and enhance the progress towards hit-to-lead optimization, as well as the eventual development of potent antimicrobial drug candidates. Some of the methods reviewed here have been used to identify new therapeutic interventions against various pathogens, such as the inhibitors of matrix protein (VP40) in Ebola virus [ 12 ]. The cheminformatics methods have also played a significant role in pandemic-related studies, including the ongoing COVID-19 research [ 113 ].…”

“…Several cheminformatic techniques have been developed and employed in drug discovery, design, and development to reduce the research cycle and minimize the cost of producing new anti-infective agents [ 9 ]. Generally, the cheminformatics approach to rational drug design involves the estimation of pharmacokinetic and toxic properties of potential drug candidates, with the prospect of minimizing the risk of future attrition [ 10 , 11 , 12 ]. Here, we reviewed natural products with antimicrobial activities and described the role of cheminformatics characterization in hit profiling, hit prioritization, and hit optimization for antimicrobial development.…”

In silico Analysis of Allium sativum Bioactive Compounds against Effector Protein from Pseudomonas syringae pv. pisi

“…The ligands were checked for drug-probabilities corresponding to Lipinski's rule of five specifications namely molecular weight, log P, and many hydrogen bond donors and some hydrogen bond acceptors and the 2D structures were subject to ADMET analysis for antitoxicity properties using Data Warrior. 14 The structures were replaced in SDF format and were converted into PDB format utilising PyMol. 15 Retrieval and preparation of the selected protein AvrRps4 (4B6X) protein which has a vital role in Effector triggered immunity (ETI) was targeted for its binding with the phytocompounds extracted from Allium sativum bulb methanolic extracts.…”