Effect of different solvent role, intermolecular forces, allergies and inflammations receptors (H1R & GPCRs) interactions of (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1 …
G Vijayakumari, N Iyandurai, A Thamarai… - Journal of Molecular …, 2023 - Elsevier
The title compound is (2R)-2-{2-[1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-
methylpyrrolidine (CLS) and its market name is clemastine. The present molecule is a first …
methylpyrrolidine (CLS) and its market name is clemastine. The present molecule is a first …
Quinoline analogs: multifaceted heterocyclic compounds with varied synthetic strategies and potent antitubercular properties
Tuberculosis cases have continuously increased by 64% over the last nine years, from 2014
to 2023. Approximately 33% of the global population is affected by TB. It is a bacterial …
to 2023. Approximately 33% of the global population is affected by TB. It is a bacterial …
[HTML][HTML] Exploring molecular structure (monomer & dimer), spectroscopic (FT-IR, FT-Raman, UV-Vis, NMR), TG/DTA, antibacterial and molecular docking investigation …
The present work focused on molecular structure and various spectroscopic studies of 2-[2,
3-dichloro-4-(2-methylidenebutanoyl) phenoxy] acetic acid is also called as Ethacrynic acid …
3-dichloro-4-(2-methylidenebutanoyl) phenoxy] acetic acid is also called as Ethacrynic acid …
[HTML][HTML] Spectral (vibrational, fluorescence), electronic features and molecular docking studies of 3-(5‑chloro-benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1, 2, 4] …
SS Khemalapure, SM Hiremath… - Chemical Physics …, 2023 - Elsevier
This study examine the experimental and computational properties of 3-(5‑chloro-
benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1, 2, 4] triazole (CBT) based on the …
benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1, 2, 4] triazole (CBT) based on the …
Solute solvent interaction study on 9, 9-dihydroxynanoic acid by DFT, IR, Raman, UV, MEP, quantum parameters and docking studies
Density functional quantum mechanical research yield a comprehensive theoretical
approach on the selected organic molecule of 9, 9-dihydroxynanoic acid. The DFT approach …
approach on the selected organic molecule of 9, 9-dihydroxynanoic acid. The DFT approach …
[HTML][HTML] Molecular structure elucidation-Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N-[2-(7 …
G Kanimozhi, S Tamilselvan, A Saral… - Chemical Physics …, 2024 - Elsevier
Abstract N-[2-(7-methoxynaphthalen-1-yl) ethyl] acetamide (AGL), a potentially
antidepressant chemical molecule, was examined through quantum computational …
antidepressant chemical molecule, was examined through quantum computational …
[HTML][HTML] Quantum computational, molecular structure, experimental spectra, and molecular docking studies on (S)-3-benzyl-5-(phenylselanyl)-6-(p-tolyl)-3, 4 …
Abstract The published molecule (S)-3-Benzyl-5-(phenylselanyl)-6-(p-tolyl)-3, 4-
dihydropyran-2-one (3B6PL) was selected for the identification of anticancer properties, and …
dihydropyran-2-one (3B6PL) was selected for the identification of anticancer properties, and …
[HTML][HTML] Vibrational spectra, molecular level solvent interaction, stabilization, donor-acceptor energies, thermodynamic, non-covalent interaction and electronic …
The present research is a theoretical examination of 6-methoxyisoquinoline implementing
Density Functional Theory quantum mechanical approach. Structural optimization was …
Density Functional Theory quantum mechanical approach. Structural optimization was …
[HTML][HTML] Quantum chemical and MD investigations on molecular structure, vibrational (FT-IR and FT-Raman), electronic, thermal, topological, molecular docking …
CP Devipriya, S Deepa, J Udayaseelan… - Chemical Physics …, 2024 - Elsevier
The current study focuses on the combined experimental and theoretical FT-IR and FT-
Raman spectra of 1-carboxy-4-ethoxybenzene (1C4EB), to obtain vibrational frequencies …
Raman spectra of 1-carboxy-4-ethoxybenzene (1C4EB), to obtain vibrational frequencies …
Experimental and theoretical studies of a new NLO active organic salt of 2-amino-4-hydroxy-6-methylpyrimidine and 4-hydroxybenzoic acid
The new monohydrate organic salt (AHMPHB) of 2-amino-4-hydroxy-6-methylpyrimidine
(AHMP) with 4-hydroxybenzoic acid (HBA) was successfully synthesized and grown as an …
(AHMP) with 4-hydroxybenzoic acid (HBA) was successfully synthesized and grown as an …