New organosulfur metallic compounds as potent drugs: synthesis, molecular modeling, spectral, antimicrobial, drug likeness and DFT analysis

AU Hassan, SH Sumrra, MN Zafar, MF Nazar… - Molecular Diversity, 2022 - Springer
During the present investigation, two new sulfonamide-based Schiff base ligands, 4-{[(2-
hydroxy-3-methoxyphenyl) methylidene] amino}-N-(1, 3-thiazol-2-yl) benzene-1-sulfonamid …

DFT, molecular docking, molecular dynamics simulation, MMGBSA calculation and hirshfeld surface analysis of 5-sulfosalicylic acid

A Fatima, H Arora, P Bhattacharya, N Siddiqui… - Journal of Molecular …, 2023 - Elsevier
Experimental studies were conducted on 5-Sulfosalicylic Acid (5-SSA) using NMR (1Hsingle
bondNMR and 13 Csingle bondNMR), FT-IR, UV–Visible, and quantum chemical methods …

Conformational fidelity and hydrogen bond associability of L-histidine with sulfamate anion studied through XRD, quantum chemical, spectroscopic and molecular …

A Zochedh, A Shunmuganarayanan… - Journal of Molecular …, 2023 - Elsevier
Abstract L-histidinium sulfamate,(C 6 H 10 N 3 O 2)+. SO 3 NH 2−, crystallizes in the
orthorhombic space group, P2 1 2 1 2 1, with four molecules per unit cell. The asymmetric …

Cellulose-based materials in the treatment of wastewater containing heavy metal pollution: Recent advances in quantitative adsorption mechanisms

P Meng, T Zhang, Y Su, D Peng, Q Zhou, H Zeng… - Industrial Crops and …, 2024 - Elsevier
For the treatment of heavy metal (HM)-polluted wastewater, an increasing number of novel
and practical adsorbents have been developed and applied, especially cellulose-based …

DFT, molecular docking, molecular dynamics simulation, and hirshfeld surface analysis of 2-phenylthioaniline

S Ahmad, M Kumar, K Garima, A Ali… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Abstract Utilizing NMR (1H-NMR and 13C-NMR), FT-IR, UV-Visible, and quantum chemical
approaches by using the DFT technique, experiments on 2-phenylthioanline were carried …

Synthesis and application of trifluoromethylpyridines as a key structural motif in active agrochemical and pharmaceutical ingredients

M Tsukamoto, T Nakamura, H Kimura… - Journal of pesticide …, 2021 - jstage.jst.go.jp
Herein, we provide a brief overview of the synthesis and applications of
trifluoromethylpyridine (TFMP) and its derivatives in the agrochemical and pharmaceutical …

Experimental and computational analysis of the Linear and Nonlinear optical properties of Magnesium bis-(8-hydroxyquinoline) thin film

M Lougdali, M Zazoui, R Anoua, Y Abboud… - Journal of Alloys and …, 2022 - Elsevier
Abstract The magnesium bis-(8-hydroxyquinoline)(Mgq 2) was synthesized to investigate its
physical properties. The characterization was done for the Mgq 2 in thin films deposited by …

Combinatorial Effect of Syringic Acid-Pyrazinamide Adduct against Luminal Type Breast Cancer Investigated through DFT, Drug-Likeness, and Molecular Docking …

M Priya, A Zochedh, K Palaniyandi… - Polycyclic aromatic …, 2024 - Taylor & Francis
Luminal type breast cancer is a type of breast cancer that has a favorable prognosis in
comparison to other forms. In accordance with the proliferation index, luminal-type breast …

Spectroscopic, quantum chemical and molecular docking studies on 1-amino-5-chloroanthraquinone: A targeted drug therapy for thyroid cancer

T Valarmathi, R Premkumar, MR Meera… - Spectrochimica Acta Part …, 2021 - Elsevier
The DFT studies of the 1-Amino-5-chloro-anthraquinone (ACAQ) molecule have been
carried out with extensive and accurate investigations of detailed vibrational and …

Adsorption and orientation characteristics of 1-methylpyrrole-2-carbonyl chloride using SERS and DFT investigations

R Premkumar, S Hussain, ND Jayram… - Journal of Molecular …, 2022 - Elsevier
In the present investigation, the conformational analysis was carried out to predict the most
stable molecular structure of the 1-Methylpyrrole-2-carbonyl chloride (MPCC) molecule …