Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene) …
N Elangovan, S Sowrirajan, KP Manoj… - Journal of Molecular …, 2021 - Elsevier
Abstract The new (E)-4-((pyridine-4-ylmethylene) amino)-N-(pyrimidin-2-yl)
benzenesulfonamide (PY4DA) compound was synthesis with condensation of pyridine-4 …
benzenesulfonamide (PY4DA) compound was synthesis with condensation of pyridine-4 …
Two neoteric pyrazole compounds as potential anti-cancer agents: synthesis, electronic structure, physico-chemical properties and docking analysis
Abstract The pyrazole derivatives,(E)-4-(2-(3-chlorophenyl) hydrazono)-5-methyl-2, 4-
dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2, 4, 5-trichlorophenyl) hydrazinyl)-2, 4 …
dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2, 4, 5-trichlorophenyl) hydrazinyl)-2, 4 …
Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives
G Kirishnamaline, JD Magdaline… - Journal of Molecular …, 2021 - Elsevier
Quantum chemical computations and in silico biological evaluation of three substituted
thiourea derivatives namely (4-nitrophenyl) thiourea (NPT),(3, 5-dimethylphenyl) thiourea …
thiourea derivatives namely (4-nitrophenyl) thiourea (NPT),(3, 5-dimethylphenyl) thiourea …
Theoretical investigation on the reactive and interaction properties of sorafenib–DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation
Hepatocellular carcinoma is one of the severe types of malignancy characterized by rapid
tumor growth and is mostly found in the last stage of very advanced tumor formation. In this …
tumor growth and is mostly found in the last stage of very advanced tumor formation. In this …
DFT, solvation effects, reactivity and SERS analysis on structural, optical, and vibrational properties of a biomolecule of pyrimidine derivative adsorbed on metal …
JS Al-Otaibi, YS Mary, YS Mary, N Acharjee… - Journal of the Indian …, 2022 - Elsevier
Abstract Density Functional Theory (DFT) computations were performed to investigate the
optical properties of dihydropyrimidine (DHP) and metal clusters of copper (Cu), gold (Au) …
optical properties of dihydropyrimidine (DHP) and metal clusters of copper (Cu), gold (Au) …
Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential
The synthesis of two pyrazole derivatives, 4-[2-(3-Chloro-2-methylphenyl) hydrazinylidene]-
5-methyl-2, 4-dihydro-3 H-pyrazol-3-one (CPMHP-I) and 4-[2-(3-Chloro-4-fluorophenyl) …
5-methyl-2, 4-dihydro-3 H-pyrazol-3-one (CPMHP-I) and 4-[2-(3-Chloro-4-fluorophenyl) …
Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues
The structural, spectroscopic various physico-chemical and biological characteristics of the
organic molecule benzil (BZL) and derivatives, 1, 2-bis (4-methylphneyl)-1, 2-ethanedione …
organic molecule benzil (BZL) and derivatives, 1, 2-bis (4-methylphneyl)-1, 2-ethanedione …
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations
YS Mary, YS Mary, A Bielenica, S Armaković… - Journal of Molecular …, 2021 - Springer
Abstract Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl) phenyl] thiourea
(FPTT) is reported. Experimental and theoretical analyses of FPTT, with molecular dynamics …
(FPTT) is reported. Experimental and theoretical analyses of FPTT, with molecular dynamics …
FT-IR and FT-Raman investigation, quantum chemical analysis and molecular docking studies of 5-(4-Propan-2-yl) benzylidene)-2-[3-(4-chlorophenyl)-5 [4-(propan-2 …
K Venil, A Lakshmi, V Balachandran… - Journal of Molecular …, 2021 - Elsevier
Abstract The FT-IR and FT-Raman spectra of 5-(4-Propan-2-yl) benzylidene)-2-[3-(4-
chlorophenyl)-5 [4-(propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl]-1, 3-thiazol-4 (5H) …
chlorophenyl)-5 [4-(propan-2-yl) phenyl-4, 5-dihydro-1H-pyrazol-1-yl]-1, 3-thiazol-4 (5H) …
TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase …
JS Al-Otaibi, YS Mary, YS Mary, M Krátký… - Journal of Molecular …, 2023 - Springer
Context Various concentrations of (E)-4-methoxy-N′-(2-(trifluoromethyl) benzylidene)
benzohydrazide (EMT) adsorbed on colloidal silver nanoparticles were studied using SERS …
benzohydrazide (EMT) adsorbed on colloidal silver nanoparticles were studied using SERS …