Impact of polar (DMSO, ethanol, water) solvation on geometry, spectroscopy (FT-IR, UV, NMR), quantum chemical parameters, and the antifungal activities of benzothiazole derivative by molecular docking approach

Godfrey, Obinna C.; Anna, Imojara; Qader, Suhailah W.; Sampathkumar, Gopinath; Nwoha, Theresa C.; Runde, Musa; Nwokolo, Obianuju A.; Iyam, Solomon O.; Edo, Godwin D.; Benjamin, Innocent; Louis, Hitler

doi:10.1016/j.chphi.2023.100349

Cited by 7 publications

(2 citation statements)

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“…The energies of FMOs and chemical reactivity descriptors based on FMOs for synthesized phenylhydrazono phenoxyquinoline derivatives ( 5a – 5x ) were calculated utilizing the DFT method. ,, Previously reported protocols were followed for carrying out the DFT calculations. ,, The B3LYP/DEF2-SVP level of theory and the ORCA 5.0.4 program were employed for the execution of all the DFT calculations. − Input and output files were generated on orca-enhanced Avogadro software. , The chemical reactivity descriptors were calculated with previously reported equations from Koopmans’ theory. , …”

Section: Methodsmentioning

confidence: 99%

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Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic Efficacy

Lohitha,

Kumar,

Sarveswari

et al. 2024

ACS Omega

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A series of novel 24 phenylhydrazono phenoxyquinoline derivatives were synthesized with moderate to excellent yield and screened for their efficacy against the α-amylase enzyme through in silico studies. The structures were characterized using spectroscopic techniques such as 1 HNMR, 13 CNMR, and HREI-MS. Comprehensive computational studies including, drug-likeness and ADMET profiling, quantum chemical calculations, molecular docking, and molecular dynamics (MD) simulation studies, were performed. A density functional theory study of the synthesized compounds indicated a favorable reactivity profile. The synthesized novel analogues were docked against α-amylase (PDB 6OCN) enzymes to investigate the binding interactions. Based on the docking studies, one of the compounds was found to be the hit with the highest negative binding affinity for α-amylase. A MD simulation study indicated stable binding throughout the simulation.

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Section: Methodsmentioning

confidence: 99%

“… 25 , 26 , 41 Previously reported protocols were followed for carrying out the DFT calculations. 22 , 24 , 42 The B3LYP/DEF2-SVP level of theory and the ORCA 5.0.4 program were employed for the execution of all the DFT calculations. 43 − 48 Input and output files were generated on orca-enhanced Avogadro software.…”

Section: Methodsmentioning

confidence: 99%