Synthesis, characterization, molecular modeling and preliminary biochemical evaluation of new copper (II) mixed-ligand complexes
M Ismael, AMM Abdel-Mawgoud, MK Rabia… - Journal of Molecular …, 2021 - Elsevier
… with absorption, distribution, metabolism, excretion and toxicity through the human body.
While drug-likeness property allied with Molecular Weight (MW), Hydrogen Bond Acceptor (HBA…
While drug-likeness property allied with Molecular Weight (MW), Hydrogen Bond Acceptor (HBA…
… phenolic compound chlorogenic acid in streptozotocin induced diabetic rats: Molecular docking, molecular dynamics, in silico toxicity, in vitro and in vivo studies
… Molecular docking of CGA, acarbose, and metformin with … dynamics of protein structures can
be studied, which leads to the … -depth analysis of results obtained from molecular dynamics …
be studied, which leads to the … -depth analysis of results obtained from molecular dynamics …
… of Potential Dipeptidyl Peptidase (DPP)-IV Inhibitors among Moringa oleifera Phytochemicals by Virtual Screening, Molecular Docking Analysis, ADME/T-Based …
Y Yang, CY Shi, J Xie, JH Dai, SL He, Y Tian - Molecules, 2020 - mdpi.com
… , LibDock heatmap matching analysis, and CDOCKER molecular docking analysis, three
MO … Our research also led to detailed in silico predictions of the toxicological properties of …
MO … Our research also led to detailed in silico predictions of the toxicological properties of …
Theoretical studies on the molecular properties, toxicity, and biological efficacy of 21 new chemical entities
R Srivastava - ACS omega, 2021 - ACS Publications
… are studied using molecular modeling methods and statistical methods. As the structures of
small-molecule … aspects and the eco-toxicological characteristics of drugs, see Table 2. The …
small-molecule … aspects and the eco-toxicological characteristics of drugs, see Table 2. The …
Novel carvacrol based new oxypropanolamine derivatives: Design, synthesis, characterization, biological evaluation, and molecular docking studies
… and in vitro studies show that carvacrol has a wide variety of pharmacological and biological
… Although, the research on the information on the toxicology of Carvacrol is limited, findings …
… Although, the research on the information on the toxicology of Carvacrol is limited, findings …
Biological Evaluation, DFT Calculations and Molecular Docking Studies on the Antidepressant and Cytotoxicity Activities of Cycas pectinata Buch.-Ham. Compounds
… with moderate toxicity, which required further advance studies to identify the mechanism. …
quantum chemical analysis (DFT calculations) with molecular docking, and ADME/T studies to …
quantum chemical analysis (DFT calculations) with molecular docking, and ADME/T studies to …
… derivative and its protein binding mechanism by multispectroscopic, molecular docking and molecular dynamic simulation along with its in-silico toxicity and metabolic …
… that was confirmed by molecular docking analysis. In-silico toxicity studies for DHP conducted
for … These studies on DHP can be helpful in predicting its pharmacological behavior in-vivo …
for … These studies on DHP can be helpful in predicting its pharmacological behavior in-vivo …
Synthesis, X-ray structure, vibrational spectroscopy, DFT, biological evaluation and molecular docking studies of (E)-N'-(4-(dimethylamino) benzylidene)-5-methyl-1H …
K Karrouchi, SA Brandán, Y Sert, H El-Marzouqi… - Journal of Molecular …, 2020 - Elsevier
… of many studies has reported that hydrazones improve the antitumor selectivity and toxicity
… Other studies have evidenced that many pyrazole derivatives present therapeutic activity [[…
… Other studies have evidenced that many pyrazole derivatives present therapeutic activity [[…
Physico‐chemical properties, pharmacokinetics, molecular docking and in‐vitro pharmacological study of a cobalt (II) complex based on 2‐aminopyridine
… In the present work, the physico-chemical and biological characterization of the previously
prepared (2-HAMP) 2 [CoBr 4 ] were investigated. Hirshfeld surface analysis and fingerprint …
prepared (2-HAMP) 2 [CoBr 4 ] were investigated. Hirshfeld surface analysis and fingerprint …
Synthesis and characterization of novel thiazole derivatives as potential anticancer agents: Molecular docking and DFT studies
… For all the compounds used in this analysis, the docking score and H-bond interactions were
calculated. The molecular parameters of the synthesized compounds have been tested by …
calculated. The molecular parameters of the synthesized compounds have been tested by …