Antitumor and antimicrobial effect of syringic acid urea cocrystal: Structural and spectroscopic characterization, DFT calculation and biological evaluation
The syringic acid urea (SYRAUA) cocrystal was produced at room temperature using a slow
evaporation approach. The SYRAUA formed as orthorhombic crystal with the Cmca space …
evaporation approach. The SYRAUA formed as orthorhombic crystal with the Cmca space …
Graph Theory Network, Molecular Docking, Quantum Chemicals and Pharmacokinetics-Based Investigation on Phytochemicals from Sida rhombifolia against …
Sida rhombifolia also referred as “Bala” plant was found throughout the tropics and nurtures
in warm climates and possesses various pharmacological properties like anti-diabetic, anti …
in warm climates and possesses various pharmacological properties like anti-diabetic, anti …
Simulation calculation verification of graphene oxide-decorated silver nanoparticles growing on titania nanotube array as SERS sensor substrate
Y Xie - Chemosensors, 2022 - mdpi.com
Graphene oxide-decorated silver nanoparticles growing on titania nanotube array
(GO/Ag/TiO2 NTA) were designed as active Surface-enhanced Raman scattering (SERS) …
(GO/Ag/TiO2 NTA) were designed as active Surface-enhanced Raman scattering (SERS) …
Application of density functional theory (DFT) and response surface methodology (RSM) in drug discovery
Density functional theory (DFT) is the most extensively used and renowned quantum theory
for calculating the electronic structures of atoms and molecules. DFT is used in drug …
for calculating the electronic structures of atoms and molecules. DFT is used in drug …
Spectroscopic investigations, quantum chemical, molecular docking and drug likeness studies of t-butyl-3, 4, 5-trimethyl-2-pyrrole carboxylate
AK Bharathi, SC Jeyaseelan, S Hussain… - Journal of Molecular …, 2024 - Elsevier
The geometrical structure of t‑butyl‑3, 4, 5-trimethyl-2-pyrrole carboxylate (TBTPC) was
computed by DFT calculations using the B3LYP method and the 6–311++ G (d, p) basis set …
computed by DFT calculations using the B3LYP method and the 6–311++ G (d, p) basis set …
Spectroscopic, Solvent Effect, Molecular Docking and Molecular Dynamics Investigations on Phytocompounds from Elettaria cardamomum against Covid-19
R Sangeetha, R Premkumar, SS Maithili… - Polycyclic Aromatic …, 2023 - Taylor & Francis
To date, the globe has seen the many manifestations of Coronavirus. Outbreaks of various
mutant strains of Coronavirus have been a severe threat to people, health, and medical …
mutant strains of Coronavirus have been a severe threat to people, health, and medical …
Biogenic synthesis of silver, gold, and palladium nanoparticles using moringa oleifera seeds: exploring photocatalytic, catalytic, and antimicrobial activities
MSA Prabhu, GE Sheela, AM Mohammad… - Advances in Natural …, 2024 - iopscience.iop.org
In this study, we explored the green synthesis of metal nanoparticles (Ag-NPs, Au-NPs, and
Pd-NPs) using Moringa oleifera seed (MOS) extract, which is known for its nutrient density …
Pd-NPs) using Moringa oleifera seed (MOS) extract, which is known for its nutrient density …
Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study
MAA Ibrahim, AMA Hassan, EAR Mohamed… - PloS one, 2024 - journals.plos.org
Epstein–Barr virus (EBV) was the first tumor virus identified in humans, and it is mostly linked
to lymphomas and cancers of epithelial cells. Nevertheless, there is no FDA-licensed drug …
to lymphomas and cancers of epithelial cells. Nevertheless, there is no FDA-licensed drug …
Adsorption behaviour on silver nanocolloids at various concentrations of a bioactive therapeutic derivative of methylhydrazine: Experimental, DFT and molecular …
JS Al-Otaibi, YS Mary, YS Mary, M Krátký… - Journal of Molecular …, 2023 - Elsevier
A detailed theoretical and experimental study was implemented on a novel bioactive
molecule 2-(3-bromobenzoyl)-N-methylhydrazine-1-carboxamide (BMC). Density Functional …
molecule 2-(3-bromobenzoyl)-N-methylhydrazine-1-carboxamide (BMC). Density Functional …
Synthesis, Spectroscopic Characterization, Molecular Docking and in Vitro Cytotoxicity Evaluation Studies on 6-Methoxy-8-Nitroquinoline Hydrogen Sulphate: A Novel …
R Geetha, MR Meera, C Vijayakumar… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Abstract The 6-Methoxy-8-nitroquinoline hydrogen sulfate (6M8NQHS) molecule has been
studied using density functional theory (DFT) with thorough and accurate vibrational and …
studied using density functional theory (DFT) with thorough and accurate vibrational and …