Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2 : DFT, QSAR, molecular docking, molecular dynamics simulation, and in-silico pharmacokinetic and toxicity studies

Density Functional Theory (DFT) and Quantitative Structure-Activity Relationship (QSAR) studies were performed on four benzimidazoles (compounds 1–4) and two benzothiazoles (compounds 5 and 6), previously synthesized by our group. The compounds were also investigated for their binding affinity and interactions with the SARS-CoV-2 Mpro (PDB ID: 6LU7) and the human angiotensin-converting enzyme 2 (ACE2) receptor (PDB ID: 6 M18) using a molecular docking approach. Compounds 1, 2, and 3 were found to bind with equal affinity to both targets. Compound 1 showed the highest predictive docking scores, and was further subjected to molecular dynamics (MD) simulation to explain protein stability, ligand properties, and protein–ligand interactions. All compounds were assessed for their structural, physico-chemical, pharmacokinetic, and toxicological properties. Our results suggest that the investigated compounds are potential new drug leads to target SARS-CoV-2

In the face of the future, what do we learn from COVID-19?

Coronavirus disease (COVID-19) is a highly contagious infection caused by a recently identified coronavirus. The first known case was discovered in December 2019 in Wuhan, China. Since then, the illness has spread globally, resulting in an ongoing epidemic. Here, we would like to address one of the most pressing and outstanding questions which rise about COVID-19 during the year and a half since its discovery: what have we learned from COVID-19

Exploring particulate methane monooxygenase (pMMO) proteins using experimentation and computational molecular docking

Researchers had difficulty studying pure full-length pMMO due to the solubility problem and loss of enzymatic activity after its elimination from the native membrane. To study pMMO, we performed several bioinformatics tools to analyze the entire structure of it available in the PDB database. We also carried out molecular docking studies to prove that quinone and duroquinone can bind to several sites of eight pMMO proteins. However, some sites in the orientation are not required by the catalysis process. Furthermore, molecular docking was done for predicting the binding affinity of P450 with target enzymes. Interestingly, our analysis illustrated that pMMO can produce methanol in the presence of quinone and duroquinone and the absence of Cu. Moreover, pmoB1 can interact with P450. Consequently, our findings highlight, for the first time, the significance of studying the membrane of pMMO to provide valuable insights into its functions