Results 221 to 230 of about 21,527 (243)

A DFT Study of the Chemical Reactivity Properties, Spectroscopy and Bioactivity Scores of Bioactive Flavonols

Computational and Theoretical Chemistry, 2022
Eric O Akintemi, Krishna K Govender, Thishana Singh   +2 more
exaly   +2 more sources

Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone

Computational Molecular Bioscience, 2019
Five density functionals, CAM-B3LYP, LC-ωPBE, MN12SX, N12SX and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular and chemical reactivity properties of the Cholecystokinin peptide hormone (CCK-8) in the presence of water. All the chemical reactivity descriptors for
Norma Flores-Holguín, Daniel Glossman-Mitnik, Juan Frau   +2 more
exaly   +5 more sources

DFT analysis and in silico exploration of drug-likeness, toxicity prediction, bioactivity score, and chemical reactivity properties of the urolithins

Journal of Biomolecular Structure and Dynamics, 2021
Urolithins (Uro) are human microflora-derived metabolites of ellagic acid and ellagitannins. It has been shown to be a powerful modulator of oxidative stress, agents with potential anti-inflammatory, antiproliferative, and antiaging properties. The present study aimed to explore the drug-likeness, toxicity, and bioactivity score of urolithins that were
Yousif Taha Hussein, Yousif Hussein Azeez   +1 more
openaire   +2 more sources

Chemical Synthesis, Spectroscopic Studies, Chemical Reactivity Properties and Bioactivity Scores of an Azepin-Based Molecule

Journal of Molecular Structure, 2019
Abstract Azepines derived molecules are of great interest because of their multi-drug like properties and thus advantageous in biomedical field. Herein, a novel route is described for the synthesis of an azepine-based molecule, 10,11-Dibromo-10,11-dihydro- 5H-dibenzo[b,f]azepine-5-carbonyl chloride (DACC) by using dibutyltin dilaurate (DBTDL) as ...
Joaquin Ortega-Castro, Daniel Glossman-Mitnik, Juan Frau   +2 more
exaly   +2 more sources

Evaluation of Vibrational, Electronic, Topology, Reactivity, Bioactivity, Bioavailability and Blood-Brain Barrier Score of 1-(2,6-Dimethylphenoxy)Propan-2-Amine-A DFT, Spectro-Scopic and Molecular Docking Approach

Analytical Chemistry Letters, 2022
Density functional theory (DFT) has become an integral technique when it comes to the arena of quantum mechanical calculations. Its credibility and effectiveness have been established, especially for organic compounds. Here, the vibrational and electronic characteristics of 1-(2,6-dimethylphenoxy)propan-2-amine are evaluated using density functional ...
Johanan Christian Prasana, Sambanthan Muthu, Rinnu Sara Saji   +2 more
exaly   +2 more sources

Bioactive Compounds, Amino Acid Content/Score of Composite Wheat, African Walnut, Moringa Biscuits

Asian Food Science Journal, 2022
Moringa and African walnut seeds were processed into flour and evaluated for tannin, total phenol and anti-oxidant activity. Different formulations of wheat, African walnut and Moringa seed composite flour (A: WHF 100%: AWF 0;MSF 0, B= WHF 77.5%:AWF 20%: MSF 2.5%, C=WHF 75%: AWF 20%: MSF 5.0%, D= WHF 72.5%: AWF 20%: MSF 7.5%.
openaire   +1 more source

Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) acetohydrazide

Journal of Molecular Structure, 2021
Abstract Density functional theory (DFT) approach has become the most cost-effective way to study the molecular structure and has found wide applications related to vibrational spectral biological systems. In this work, we present an integrated experimental and theoretical study of the molecular structure and FT-IR, FT-Raman, NMR spectra of the title
A. Jeelani, S. Muthu, B. Narayana
openaire   +1 more source

Isolation, characterization, in vitro anticancer activity, dft calculations, molecular docking, bioactivity score, drug-likeness and admet studies of eight phytoconstituents from brown alga sargassum platycarpum

Journal of Molecular Structure, 2021
Abstract 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 brown alga Sargassum platycarpum for the first time. These isolates were identified as hexadecanoic acid (1), oleic acid (2), saringosterol (3 and 4, 1:1 ...
Doaa A. Abdelrheem, Aziz A. Rahman, Khaled N.M. Elsayed, H.R. Abd El-Mageed, Hussein S. Mohamed, Sayed A. Ahmed   +5 more
openaire   +1 more source

Design, synthesis, characterization, molecular docking studies, molecular properties, toxicity, and bioactivity score prediction evaluation of novel chalcone-sulfonate hybrid derivatives

Journal of Molecular Structure, 2023
Muş Alparslan ...
openaire   +1 more source

Evaluation of Electronic Properties, Molecular Profiling, Bioactivity Score, Anti-Microbial Activity and Quantum Computational Studies on Methyl (2E)-2-{[N-(2-Formylphenyl)(4-Methylbenzene)Sulfonamide]Methyl}-3-[4-(Propan-2-Yl)Phenyl]Prop-2-Enoate

Chemical Physics Impact
This analysis was conducted to evaluate the electronic properties and biological significance of the headline molecule. By means of DFT method, geometrical, vibrational and biological properties of the headline molecule were evaluated which is an efficient means of determining structure and has a wide range of applications in the field of biological ...
V Vetrivelan, S Santhosh
exaly   +3 more sources