Shivananda Kandagalla

TL;DR: Six curcumin analogues are revealed as promising ALK5 inhibitors with significant binding energy and H-bonding interaction, which is an important hallmark of malignant cancer disease.

TL;DR: Ensemble docking of molecules from the DrugBank database is conducted using both crystallographic structure of the SARS-CoV-2 3CLpro and five conformations obtained after performing a cluster analysis of a 300 ns molecular dynamics simulation, which elucidated the inappropriateness of the active site for non-covalent inhibitors and shown that there exists an additional, more favorable, allosteric binding site.

TL;DR: In this paper, a mathematical relation determining complementarity of intermolecular contacts in terms of overlaps of electron clouds was examined using a quantum orbital-free AlteQ method developed in-house for 64 EGFR-ligand complexes with experimentally measured binding affinity data.

TL;DR: In this article, a virtual screening of molecules from the Natural Product Atlas was performed, followed by molecular dynamics simulations of the most potent inhibitor bound to two conformations of the protease and into two binding sites.

TL;DR: In this article, a therapeutic active Pd(II) complex with the new (2-((1H-benzo[d]imidazol-2-yl)methylthio)-1Hbenzo [d]dimidazole ligand in good yield was designed and its structure of the ligand and its Pd-II complex was characterized via IR, UV-visible, 1H NMR, 13C-NMR, mass spectroscopy, TGA and powder XRD techniques.