ArticleJournal of Taibah University Medical Sciences2023
Molecular properties and In silico bioactivity evaluation of (4-fluorophenyl)[5)-3-phen-(4-nitrophenyl yl-4,5-dihydro-1
Article in Journal of Taibah University Medical Sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- Article
- Performance prediction of polypeptide derivatives as efficient potential microbial inhibitors: a computational approach.International journal of biochemistry and molecular biology · 2024Article
- Dataset on substituents effect on biological activities of linear RGD-containing peptides as potential anti-angiotensin converting enzyme.Data in brief · 2023Article
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Authors and funding
9 authors.
Funding
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Abstract
Objectives: Molecular structures, spectroscopic properties, charge distributions, frontier orbital energies, nonlinear optical (NLO) properties and molecular docking simulations were analyzed to examine the bio-usefulness of a series of (4-fluorophenyl)[5-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]methanone derivatives. Methods: The compounds were studied through computational methods. Equilibrium optimization of the compounds was performed at the B3LYP/6-31G(d,p) level of theory, and geometric parameters, frequency vibration, UV-vis spectroscopy and reactivity properties were predicted on the basis of density functional theory (DFT) calculations. Results: The energy gap (ΔEg), electron donating/accepting power ( Conclusion: The calculated ω
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