In vitro and in vivo evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and in silico POM/DFT/DNA-binding and pharmacokinetic analyses of …
SA Hassan, DM Aziz, MN Abdullah… - Journal of …, 2024 - Taylor & Francis
In this work, Schiff bases and Thiazolidin-4-ones, were synthesized using Sonication and
Microwave techniques, respectively. The Schiff base derivatives (3a–b) were synthesized …
Microwave techniques, respectively. The Schiff base derivatives (3a–b) were synthesized …
DFT simulation of Berberine chloride with spectroscopic characterization–biological activity and molecular docking against breast cancer
A Zochedh, K Chandran, M Priya… - Polycyclic Aromatic …, 2024 - Taylor & Francis
In this work, the structural and spectroscopic properties of the berberine chloride molecule
were investigated using quantum chemical calculations based on density functional theory …
were investigated using quantum chemical calculations based on density functional theory …
Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x= 4, 5, y= 2/1 and M= Au/Ni/Cu) using DFT/SERS analysis
Interaction between biologically active compounds and metal clusters are of immense
theoretical and experimental interest due to its wide range of applications including drug …
theoretical and experimental interest due to its wide range of applications including drug …
Experimental and computational evaluation of syringic acid–structural, spectroscopic, biological activity and docking simulation
A Zochedh, M Priya, C Chakaravarthy… - Polycyclic Aromatic …, 2023 - Taylor & Francis
The single crystal of syringic acid was crystallized by slow evaporation technique and
characterized using XRD, FTIR, FT-Raman, and UV-Vis spectroscopy. XRD confirms the …
characterized using XRD, FTIR, FT-Raman, and UV-Vis spectroscopy. XRD confirms the …
Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents
JS Al-Otaibi, YS Mary, YS Mary, SJ Armaković… - Journal of Molecular …, 2022 - Elsevier
Experimental and theoretical investigations of a novel compound, Orphenadrinium
dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational …
dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational …
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 …
comparison to other forms. In accordance with the proliferation index, luminal-type breast …
An In Silico investigation for acyclovir and its derivatives to fight the COVID-19: Molecular docking, DFT calculations, ADME and td-Molecular dynamics simulations
MB Singh, P Jain, J Tomar, V Kumar, I Bahadur… - Journal of the Indian …, 2022 - Elsevier
In the present work, we have designed three molecules, acyclovir (A), ganciclovir (G) and
derivative of hydroxymethyl derivative of ganciclovir (CH 2 OH of G, that is D) and …
derivative of hydroxymethyl derivative of ganciclovir (CH 2 OH of G, that is D) and …
Study on mechanism of cellulose hydrolysis during alkali thermal pretreatment of lignocellulose by density functional theory
J Mao, C Xiao, D Gong, J Zhu, J Qian - Biomass and Bioenergy, 2023 - Elsevier
Alkali thermal pretreatment can effectively destroy the compact three-dimensional
aggregated structure of lignocellulose, and further promote the production of high value …
aggregated structure of lignocellulose, and further promote the production of high value …
Understanding the mechanism of thioguanine's binding to Ag6 and bimetallic (Ag3–Au3 and Ag3–Cu3) clusters
JS Al-Otaibi, YS Mary, YS Mary - Journal of Molecular Structure, 2022 - Elsevier
Abstract Using Ag 6, Ag 3 Au 3 and Ag 3 Cu 3 clusters, density functional theory (DFT)
methods were used to elucidate the interaction behavior of thione-containing thioguanine …
methods were used to elucidate the interaction behavior of thione-containing thioguanine …
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 …