Oxasetin fromLophiostomasp. of the Baltic Sea: Identification,in silicoBinding Mode Prediction and Antibacterial Evaluation against Fish Pathogenic Bacteria

Abstract

Because of the evolving resistance of microorganisms against existing antibiotics, there is an increasing need for new ones, not only in human, but also in veterinary medicine. The dichloromethane extract of a fungal strain of the genus Lophiostoma, isolated from driftwood collected from the coast of the Baltic Sea, displayed antibacterial activity against some fish pathogenic bacteria. Ergosterol epoxide (1), cerebroside C (2) and oxasetin (3) were isolated from the extract and structurally elucidated on the basis of spectroscopic data and chemical evidence. Compound 3 exhibited in vitro activity against Vibrio anguillarum, Flexibacter maritimus and Pseudomonas anguilliseptica with minimal inhibitory concentrations of 12.5, 12.5 and 6.25 µg/mL, respectively. Molecular docking studies were performed to understand the interaction of compound 3 with different macromolecular targets. Analysis of in silico results, together with experimental findings, validates the antimicrobial activity associated with compound 3. These results may be exploited in lead optimization and development of potent antibacterial agents.

Anin-silicoanalysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α

“…Computer-aided drug design techniques are projected to accelerate the research and development processes in an economical manner (Azam et al, 2018 , 2019 ). In particular, in recent times, molecular docking coupled with molecular dynamics simulation studies have played vital roles in interpreting the mechanism of binding interactions of potential molecules with the target proteins for lead optimization as well as design and the discovery of novel molecules (Eid et al, 2019 ; Shushni et al, 2013 ). Therefore, in this study, molecular docking, molecular mechanics generalized Born surface area (MM-GBSA) and molecular dynamics protocols have been exploited to investigate the binding interactions between IVM and 15 potential drug targets associated with COVID-19 as well as IMPα co-crystallized with NS5 fragment.…”

Ginger components as new leads for the design and development of novel multi-targeted anti-Alzheimer’s drugs: a computational investigation

“…Molecular docking is a computational method for finding out binding modes of ligands to their receptors rapidly, and is being applied consistently to drug design and discovery projects. 22 – 25 Therefore, the present study seeks to employ this technique to investigate the binding interactions between active ginger components and various anti-Alzheimer drug targets. This will not only help in disclosing the interactions of ginger components with multi-targets but will also play an important role in revealing the anti-Alzheimer’s mechanisms as well as assist in lead optimization.…”

Effect of thymoquinone on high fat diet and STZ‐induced experimental type 2 diabetes: A mechanistic insight by in vivo and in silico studies

“…In order to gain an insight of the TQ interaction with both PPARγ and DPP‐IV at molecular level, docking study was performed by using AutoDock Vina program. Molecular docking is a computational technique which is regularly employed in several drug discovery paradigms aimed at elucidation of mechanism of binding interactions of several drug candidates and macromolecular targets such as proteins and nucleic acids (Ahmed et al., 2012; Shushni et al., 2013). Analysis of the docking results shown in Figure 5 clearly demonstrates that TQ interacts with both PPARγ and DPP‐IV targets with the help of hydrophobic as well as hydrophilic contacts.…”