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Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile

N. Shanmugapriya, V. Balachandran, B.K. Revathi, B. Narayana, Vinutha V. Salian, K. Vanasundari, C. Sivakumar

2021Heliyon44 citationsDOIOpen Access PDF

Abstract

was carried out against a ligand using anti-fungal activity. The molecular docking analysis explores the antimicrobial and selective potential inhibitory nature of the binding molecule. Besides, RDG and ELF analysis were also performed to show the nature of interactions between the molecule.

Topics & Concepts

Quantum chemicalRaman spectroscopyComputational chemistryChemistryAntimicrobialDocking (animal)Combinatorial chemistryPhysical chemistryOrganic chemistryMaterials scienceAnalytical Chemistry (journal)StereochemistryMoleculePhysicsQuantum mechanicsMedicineNursingSynthesis and biological activityNonlinear Optical Materials ResearchSynthesis and Characterization of Heterocyclic Compounds
Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile | Litcius