The hybrid correlation method is used to examine the spectra of 5-hydroxy-2-nitrobenzaldehyde (5H2NB) in the FT-IR, FT-Raman, UV, and NMR ranges.For the best mol. shape, vibrational wavenumbers, IR intensities, and Raman activity using d. functional theory, B3LYP and the 6-311++G(2d,p) basis set were used.The MOLVIB software was tasked with providing an in-depth interpretation of the vibrational spectra.Intermol. charge transfer is a result of bonding orbitals participating as donors and acceptors in all phases of NBO anal., which stabilizes mols.High gastrointestinal absorption, but no brain-blood barrier penetration or cytochrome P 450 inhibition, was observed despite the expected ADMET characteristics and expected gastrointestinal absorption (1A2, 2B6, 2C8, 2C9, 2C19, 2D6, and 3A4/5).Following CFN and EDE, the results of mol. docking showed that 5H2NB had the highest neg. mean binding affinity of -5.818 kcal/mol, followed by CFN and EDE. 5H2NB also had a more significant hydrogen bond with the amino acid residues of selected receptor proteins.As a result, the current compound may be described as a possible analeptic agent.

2023-01-01·Indian Journal of Chemical Technology

Spectral characterizations, Hirshfeld surface analysis and molecular docking studies of new novel NLO 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one

作者: Parimala, K.

The mol. structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR) and the frontier energy level anal. of 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one (DMP3H), have been all examined using d. functional theory (DFT) methods.Comparisons are made between predicted DFT geometrical parameters and exptl. values and also the same performed between the theor. vibrational wavenumbers and observed data.Chem. reactivity of DMP3H has been studied using DFT/PBEPBE approach that includes frontier orbital energies, optical characteristics and chem. descriptors.Addnl., the cytotoxic activity of the bioactive ligand has been checked against human cancer cell lines A549 and MCF-7 in vitro by the MTT assay.Hence, the docking and in vitro activity against cancer cell lines display pos. results and the present ligand performance appears to be a promising way for anticancer agents with better efficacy.

2022-11-01·Journal of Cluster Science

Green Synthesis, Characterization and Antibacterial Activity of SiO2–ZnO Nanocomposite by Dictyota bartayresiana Extract and Its Cytotoxic Effect on HT29 Cell Line

作者: A. Boopathyraja ; Karthik Kannan ; D. Swarna Bharathi ; Suganthi Nachimuthu

This study elucidates the biosynthesis of two various metal nanoparticles using brown seaweed algae from the southeast coast region of Tamil Nadu.The synthesized SiO₂-ZnO nanocomposite was analyzed using UV-Vis, SEM, FT-IR and XRD anal.The biomedical studies of synthesized SiO₂-ZnO nanocomposite on antioxidant, antibacterial and anticancer activity were evaluated.Antioxidant screening assays were performed by using nitric oxide, hydrogen peroxide and ABTS assay.MTT assay and well-cut drug diffusion assay were performed for anticancer and antibacterial studies.The bio-synthesized SiO₂-ZnO nanocomposites have acted as a promising potential drug against HT29 cancer cell line of colon cancer and explore the best range of zone inhibition upon gram-neg. and gram-pos. bacterial strains.The results provide the facts that the seaweed mediated synthesis of SiO₂-ZnO nanocomposite might be the potential source to treat adenorectal colon cancer cell and exhibits significant effect on Escherichia coli, Vibrio cholera, Pseudomonas aeruginosa, Bacillus subtilis and Staphylococcus aureus.This study confirms that seaweed extract mediated synthesis of SiO₂-ZnO nanocomposites significantly inhibits bacterial colonies especially urinary tract infection pathogens and shows excellent antioxidant activity.

100 项与 Nehru Memorial College, Sullia 相关的药物交易

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100 项与 Nehru Memorial College, Sullia 相关的转化医学

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