Unraveling bioactive metabolites of mangroves as putative inhibitors of SARS-CoV-2 Mpro and RBD proteins: molecular dynamics and ADMET analysis.

COVID-19 is a deadly pandemic caused by Corona virus leading to millions of deaths worldwide. Till today no medicine was available to cure this disease. This study selected 262 potential bioactive natural products derived from mangroves to inhibit the main protease (Mpro) and receptor-binding domain (RBD) protein of the COVID-19 virus.

Design, Synthesis and Cytotoxicity of New Coumarin-1,2,3-triazole Derivatives: Evaluation of Anticancer Activity and Molecular Docking Studies.

A library of new coumarin-1,2,3-triazole hybrids 7a-l were synthesized from 4-(diethylamino)-2-hydroxybenzaldehyde precursor through a series of reactions including Vilsmeier-Haack reaction and condensation reaction to achieve key intermediate oxime and further performed click reaction by using different aromatic azides. We screened all molecules in silico against crystal structure of Serine/threonine-protein kinase 24 (MST3), based on these results all molecules were screened for their cytotoxicity against human breast cancer MCF-7 and lung cancer A-549 cell lines. Compound 7 b (p-bromo) showed best activity against both cell lines MCF-7 and A-549 with IC value of 29.

Molecular dynamics and absolute binding free energy studies of piperine derivatives as potential inhibitors of SARS-CoV-2 main protease.

The work presents a library of piperine derivatives as potential inhibitors of the main protease protein (Mpro) functionality using Docking Studies, Molecular Dynamics (MD) Simulations and Absolute Binding Free-Energy calculations. 342 ligands were selected for this work and docked with Mpro protein. Among all the ligands studied, PIPC270, PIPC299, PIPC252, PIPC63, PIPC311 were the top five docked conformations having significant hydrogen bonding and hydrophobic interactions inside the active pocket of Mpro.

Molecular interactions between ammonium-based ionic liquids and molecular solvents: current progress and challenges.

In view of the spacious scope of structural information and the molecular interactions between ammonium-based ionic liquids (ILs) and molecular solvents in various applications including chemical and pharmaceutical that are crucial for all aspects of scientific community, the knowledge of the molecular mechanisms, in particular, the thermodynamic basis of the structure-breaking/making interactions as well as the packing effect of the molecular liquids is essential to understand the ion-ion and ion-solvent interactions that exist in the liquid mixtures. In this perspective, we describe how the thermodynamic parameters can be effectively used to gain valuable insights into molecular interactions between ammonium-based ILs and molecular solvents, which would be most useful in various industries. This perspective presents the thermophysical properties of pure ammonium-based ILs, then these properties of the mixtures of these ILs with other solvents, and reviews the correlation researches on the properties of these systems.

Evaluation of thermophysical properties of ionic liquids with polar solvent: a comparable study of two families of ionic liquids with various ions.

In this work, we explore and compare the role of the ion effect on the thermophysical properties of two families of ionic liquids (ILs), namely, tetra-alkyl ammonium cation [R4N](+) with hydroxide [OH](-) anion and 1-alkyl-3-methyl imidazolium cation [amim](+) with different anions (chloride, methyl sulfate, and tetrafluoroborate), with polar solvent such as dimethylsulfoxide (DMSO) in the temperature range from 25 to 40 °C and over the whole concentration range of ILs. Two families of ILs, namely, tetramethyl ammonium hydroxide [(CH3)4N][OH] (TMAH), tetraethyl ammonium hydroxide [(C2H5)4N][OH] (TEAH), tetrapropyl ammonium hydroxide [(C3H7)4N][OH] (TPAH), and tetrabutyl ammonium hydroxide [(C4H9)4N][OH] (TBAH) from ammonium-based ILs and 1-ethyl-3-methylimidazolium chloride [Emim][Cl], 1-ethyl-3-methylimidazolium methylsulfate [Emim][MeSO4], 1-butyl-3-methylimidazolium tetrafluoroborate [Bmim][BF4], and 1-butyl-3-methylimidazolium chloride ([Bmim][Cl]) from imidazolium family of ILs, are used in the present study. To address the molecular interactions of ILs with DMSO, densities (ρ), ultrasonic sound velocities (u), and viscosities (η) have been measured over the entire composition range and at four temperatures, 25, 30, 35, and 40 °C, under atmospheric pressure.