Muhammad Arba

TL;DR: A homology model of RdRp along with RNA and manganese ion is built and it was revealed that the interactions of protein and template-Primer RNA were dominated by salt bridge interactions with phosphate groups of RNA, while interactions with base pairs of template-primerRNA were minimal.

TL;DR: Both electrostatic and van der Waals contributions were able to distinguish the binding mode of porphyrin hybrid to DNA duplexes, and the minor groove binding of DNA was energetically preferred by cationic porph Pyridine-anthraquinone hybrids.

TL;DR: A series of porphyrin-anthraquinone hybrids bearing meso-substituents were designed and computationally evaluated for their Cyclin Dependent Kinase-2 inhibitory activity and the affinity of mono-H2PyP-AQ was about three times better than that of DTQ, indicating its potential to be advanced as a new CDK2 inhibitor.

TL;DR: Free energy analysis shows that the favorable contribution came from the electrostatic term, which supposedly originated from the interaction of either cationic pyridinium, pyrazole, or imidazole groups and the anionic phosphate backbone, and also from the van der Waals energy, which primarily contributed through end stacking interaction.

TL;DR: In this paper, the secondary metabolites of Zingiber officinale were identified using GC-MS, preparative TLC, and LC-MS/MS methods, to evaluate the inhibitory potency on SARS-CoV-2 3 chymotrypsin-like protease enzyme, as well as to study the molecular interaction and stability by using docking and molecular dynamics simulations.