Exploring the efficacy of some biologically active compounds as anti-hypertensive drugs: an insightful evaluation through DFT, molecular docking and molecular dynamics simulations DOI

Sourav Majumdar,

Anup Pramanik

In Silico Pharmacology, Год журнала: 2024, Номер 13(1)

Опубликована: Дек. 24, 2024

Язык: Английский

In silico studies of thiazole derivative towards its potential use against SARS-CoV-2: An intuition from an experimental and computational approach DOI

Karthik Venkatesh,

Krishna Ravi Singh, T.N. Lohith

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140475 - 140475

Опубликована: Окт. 1, 2024

Язык: Английский

Процитировано

4
Unprecedented binding of Thioflavin T with well-ordered spherical aggregates: A false positive? DOI

Sukesh Shill,

Rabu Ranjan Changmai, Gobinda Dolai

и другие.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Год журнала: 2025, Номер unknown, С. 126165 - 126165

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
Computational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses DOI
Nevin Çankaya, Hanifi Kebiroglu, Serap Yalçın Azarkan

и другие.

Drug and Chemical Toxicology, Год журнала: 2025, Номер unknown, С. 1 - 16

Опубликована: Апрель 28, 2025

In this study, 2-(3-methoxyphenylamino)-2-oxoethyl acrylate (3MPAEA) molecule was synthesized in two steps. the first step, 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) obtained. Density functional theory (DFT) calculations were performed to obtain information about electronic and structural properties of molecules. The Raman Spectrum UV-Visible analysis calculated using Gaussian package program. Additionally, Natural Bond Orbital (NBO) Analysis, Electron Localization Function (ELF), Electrostatic Potential Map (ESP), Average Local Ionization Energy (ALIE), toxicological molecules examined. Simultaneously, molecular docking dynamic analyses conducted investigate interaction m-acetamide 3MPAEA with proteins involved nuclear receptor signaling pathways, stress response initiating events, metabolism, as identified protox analysis. findings aligned results. results obtained provide new insights into these

Язык: Английский

Процитировано

0
Unveiling the Influence of Different Solvents in Interactions and Spectral Aspects on the Drug Metabolism of 3-hydroxy-2-(3-nitrophenyl) 4H- chromen-4-oneby Experimental and Quantum Chemical Calculations DOI

R. S. Bemina,

T. Joselin Beaula,

P.V. Pandi

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142713 - 142713

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0
Hybrid-phosphite (C2H10N2)[Zn3(H2PO3)4(HPO3)2.2H2O]: crystal structure, catalytic activity, and Hirshfeld surface analysis DOI

Mohammed Zerrouk,

Zineb Ariba,

Safaa Hidaoui

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 141233 - 141233

Опубликована: Дек. 1, 2024

Язык: Английский

Процитировано

1
Investigation of a New Benzo Imidazothiazole Derivative and Their Inhibition Activity Against Myeloid Leukemia 1 (Mcl-1): Synthesis, Single-Crystal X-Ray Structure, In Silico Study, and Intermolecular Interaction Assessments Using the DFT Method DOI
Khaled Drim,

Hafsa Khaldi,

Youcef Megrouss

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1327, С. 141206 - 141206

Опубликована: Дек. 26, 2024

Язык: Английский

Процитировано

1
Exploring the efficacy of some biologically active compounds as anti-hypertensive drugs: an insightful evaluation through DFT, molecular docking and molecular dynamics simulations DOI

Sourav Majumdar,

Anup Pramanik

In Silico Pharmacology, Год журнала: 2024, Номер 13(1)

Опубликована: Дек. 24, 2024

Язык: Английский

Процитировано

0