[HTML][HTML] In silico molecular docking studies and MM/GBSA analysis of coumarin-carbonodithioate hybrid derivatives divulge the anticancer potential against breast …
SV Pattar, SA Adhoni, CM Kamanavalli… - Beni-Suef University …, 2020 - Springer
Background There are many biomarkers associated with breast cancer. Higher expression
of PIK3CA (Phosphoinositide 3-kinase Cα), in its upregulated form, is associated with Hr+ …
of PIK3CA (Phosphoinositide 3-kinase Cα), in its upregulated form, is associated with Hr+ …
Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents …
DA Abdelrheem, AA Rahman, KNM Elsayed… - Journal of molecular …, 2021 - Elsevier
Recently, macroalgae or seaweeds serve as a treasure of potential drugs for cancer therapy.
The present study investigated the cytotoxic activity of eight compounds isolated from the …
The present study investigated the cytotoxic activity of eight compounds isolated from the …
Boron nitride nanoclusters, nanoparticles and nanotubes as a drug carrier for isoniazid anti-tuberculosis drug, computational chemistry approaches
HRA El-Mageed, FM Mustafa… - Journal of Biomolecular …, 2022 - Taylor & Francis
In this work, the ability of B12N12 fullerene-like nanoclusters as a drug carrier for isoniazid
anti-tuberculosis drug has been studied by DFT methods. Binding energies in both gas and …
anti-tuberculosis drug has been studied by DFT methods. Binding energies in both gas and …
Elucidating the adsorption and detection of amphetamine drug by pure and doped Al12N12, and Al12P12nano-cages, a DFT study
HR Abd El-Mageed, MAA Ibrahim - Journal of Molecular Liquids, 2021 - Elsevier
In this work, the adsorption of amphetamine (AN) drug onto the exterior surface of two
fullerene-like nano-cages, Al 12 N 12 (ALN), and Al 12 P 12 (ALP) was studied by density …
fullerene-like nano-cages, Al 12 N 12 (ALN), and Al 12 P 12 (ALP) was studied by density …
Solubility measurement, thermodynamic modeling, and molecular dynamic simulation of regorafenib in pure and binary solvents
N Yuan, Z Chen, Z Suo, Q Cheng, Q Sun, Y Li… - The Journal of Chemical …, 2022 - Elsevier
The solubility of regorafenib in six pure solvents (ethanol, acetonitrile, methanol, n-propanol,
isopropanol, and acetone) and binary solvent mixtures (acetone+ acetonitrile) was …
isopropanol, and acetone) and binary solvent mixtures (acetone+ acetonitrile) was …
Computational and biological efficacy of stigmasterol against HeLa cells and Vero cells-first time isolated from the ethanolic extract of Annonamuricata Linn leaves
JI Ahamed, K Francy, AV Priya, J PremaKumari… - Journal of Molecular …, 2022 - Elsevier
The present study was aimed to analyze the in vitro antioxidant, anti-inflammatory and
cytotoxicity activities of isolated bioactive compound stigmasterol (abbreviated as STML) …
cytotoxicity activities of isolated bioactive compound stigmasterol (abbreviated as STML) …
Adsorption behavior of mercaptopurine and 6-thioguanine drugs on the B12N12, AlB11N12 and GaB11N12 nanoclusters, a comparative DFT study
HR Abd El-Mageed, HS Abbas - Journal of Biomolecular Structure …, 2022 - Taylor & Francis
Lately, drug delivery systems established on nanostructures have become the most
proficient to be studied. There are different studies suggested that the BN nanoclusters can …
proficient to be studied. There are different studies suggested that the BN nanoclusters can …
Resolving male infertility that is induced by β-and ca channel antagonist drugs: Propranolol/Verapamil using an optimized nanohybrid formula: Experimental and …
AAG El-Shahawy, E Khaled, KA El-Nesr… - European Polymer …, 2023 - Elsevier
Two major objectives of the current study, the first was to study theoretically the electronic
structure of Chitosan-Sodium alginate, Epigallocatechin-gallate (EGCG) and Sodium …
structure of Chitosan-Sodium alginate, Epigallocatechin-gallate (EGCG) and Sodium …
Spectroscopic, computational DFT, in vitro, and molecular docking investigations of newly isolated 2, 3, 9, and 10-tetrahydroacridin-3-one from the methanolic extract …
P Kamalarajan, J Irshad Ahamed, R Priya… - Research on Chemical …, 2023 - Springer
The Gaussian09 program was studied by using the optimized molecular structure with
vibrational frequency assignments of 2, 3, 9, and 10 tetrahydroacridin-3-one (abbreviated as …
vibrational frequency assignments of 2, 3, 9, and 10 tetrahydroacridin-3-one (abbreviated as …
Spectroscopic and quantum chemical study on a non-linear optical material 4-[(1E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-en-1-yl] phenyl4-methylbenzene-1 …
R Kumar, T Karthick, A Srivastava… - Journal of Molecular …, 2022 - Elsevier
Chalcone derivatives are known for their characteristic non-linear optical efficiency. In the
present work, the relation between the molecular structure and non-linear optical properties …
present work, the relation between the molecular structure and non-linear optical properties …