VinhUni-Science

In silico molecular docking, DFT, and toxicity studies of potential inhibitors derived from Millettia dielsiana against human inducible nitric oxide synthase

Authors: Hoang Thi Tue Trang1, Nguyen Xuan Ha2 , Cao Hong Le3, Truong Thi Thuy Nhung4 , Dinh Thi Truong Giang5, Nguyen Thi Diem Hang5 and Phan Thi Thuy

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Journal of Chemical Research

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: https://journals.sagepub.com/doi/full/10.1177/17475198241263837

Publishing year: 8/2024

Theoretical study on the reaction mechanism of a indirect decomposition of nitrous oxide (N2O) by carbon monoxide (CO) on the silver cluster Ag7 Theoretical study of the reaction mechanism of the Propargyl radical with cacbon mono oxide by the Density functional theory (DFT)Theoretical study of structure and properties of some bi-metal clusters AgnM (n = 1-9, M = Fe, Co, Ni).A theoretical investigation on SinMn2+ Clusters (n = 1–10): Geometry, stability, and magnetic properties Theoretical investigation of the mechanism of indirect decomposition of nitrous oxide (N2O) by hydrogen (H2) on Cu7 cluster Antioxidation of 2-phenylbenzofuran derivatives: structural-electronic effects and mechanisms Novel pH‑Sensitive Hydrogel Beads Based on Carrageenan and Fish Scale Collagen for Allopurinol Drug Delivery Theoretical study of structures and properties of some silole compounds Quinolone and isoquinolone alkaloids: the structural-electronic effects and the antioxidant mechanisms Antioxidative Capacities of Stilbenoid Suaveolensone A and Flavonoid Suaveolensone B: A Detailed analysis of Structural-Electronic Properties and Mechanisms The conversion of L-lysine into L-β-lysine: the role of 5′-deoxyadenosyl radical and water—a DFT study Thermodynamic study on antioxidative action of cynandione A: a DFT approach Antioxidative and α‑glucosidase inhibitory constituents of Polyscias guilfoylei: experimental and computational assessments Antioxidant of Trans-Resveratrol: A Comparison between OH and CH Groups Based on Thermodynamic Views Benzofuran–stilbene hybrid compounds: an antioxidant assessment – a DFT study The antioxidative potential of benzofuran-stilbene hybrid derivatives: a comparison between natural and synthetic compounds A theoretical investigation of the adsorption capacities of HCHO, HCOOH, CH3OH on M4 clusters (M = Au, Pd, Pt)Mechanistic insights into the dehydrogenation of formaldehyde, formic acid and methanol using the Pt4 cluster as a promising catalyst Chapter 8 A Cluster Model for Interpretation of Surface-Enhanced Raman Scattering of Organic Compounds Interacting with Silver Nanoparticles A theoretical study on the kinetics for ethanol reaction with formyl radical Studies on the antioxidant activity of apigenin, luteolin and nevadensin using DFT Thermodynamic and Kinetic Studies on Antioxidant Capacity of Amentoflavone: A DFT (Density Functional Theory) Computational Approach The antioxidative potential of procyanidin B1: DFT (density functional theory) and docking approaches Potential for Aedes aegypti Larval Control and Environmental Friendliness of the Compounds Containing 2‑Methyl-3,4- dihydroquinazolin-4-one Heterocycle Effect of extended π-conjugation on photophysical characteristics of chalcone and cinnamylideneacetophenone Essential Oils from the Trunks and Leaves of Paramignya scandens (Griff.) Craib from Vietnam: Phytochemical Composition, In vitro α-Amylase and Tyrosinase Inhibitory Activities and In Silico Molecular Docking Studies A theoretical study of the oxidation of benzene by manganese oxide clusters: formation of quinone intermediates Synergistic effect of the heterojunction g-C3N4/Bi2MoO6/clinoptilolite to enhance the photocatalytic degradation of antibiotics in water in the presence of persulfate

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