Results 271 to 280 of about 3,487,707 (291)

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

Experimental Raman, FTIR and UV-Vis Spectra, DFT Studies of Molecular Structures and Conformations, Barrier Heights Against Internal Rotations, Thermodynamic Functions and Bioactivity of Biologically Active Compound - Isorhamnetin

Polycyclic aromatic compounds (Print), 2023
Molecular structural, conformational and spectroscopic investigations on the isorhamnetin molecule have been carried out at the B3LYP/6-311++G(d,p) level.
B. Yadav, R. Yadav, G. Srivastav, R. Yadav   +3 more
semanticscholar   +1 more source

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

Structural, spectral and bioactivity scores of 5, 6 Dimethyl 1-H benzotriazole monohydrate: Experimental and DFT study

International Journal of Biosciences, 2019
Bioactive molecules are chemical molecules which produced by living organism that exert a biological effect on other organisms. Dimethyl 1-H Benzotriazole Monohydrate (DMBM) has been performed by the basis set of B3LYP/6-31(d,p) using DFT. Global minimum
R Mini, T Joselin Beaula, P Muthuraja, V Bena Joth
semanticscholar   +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
Novel chalcone-sulfonate hybrid derivatives were synthesized by a triethylamine-based method and characterized 13C NMR, 1H NMR, and HRMS. The potential inhibitory effects of the synthesized compounds on acetylcholinesterase, butyrylcholinesterase, pancreatic lipase, glutathione s-transferase, tyrosinase, and alpha-amylase enzymes were evaluated by in ...
openaire   +2 more sources

Caryophyllene Sesquiterpenes from Pulicaria vulgaris Gaertn.: Isolation, Structure Determination, Bioactivity and Structure−Activity Relationship

Chemistry and Biodiversity, 2019
A new caryophyllene, named pulicaryenne A (1), along with four other known caryophyllene derivatives (2, 3, 4 and 5) were isolated from the ethyl acetate extract of aerial parts of Pulicaria vulgaris Gaertn. (Asteraceae).
A. Zardi‐Bergaoui, Mansour Znati, F. Harzallah‐Skhiri, H. Jannet   +3 more
semanticscholar   +1 more source

In Silico and in Vitro Biological Evaluation of Novel Serial Sulfonate Derivatives on Pancreatic Lipase Activity

Chemistry and Biodiversity, 2023
The novel benzothiazole sulfonate hybrid derivatives containing azomethine group were synthesized and characterized using 1H‐NMR, 13C‐NMR, and HR‐MS analysis. The potential enzyme inhibition activities against pancreatic lipase of the novel benzothiazole
Fuat Yetişsin, Adem Korkmaz, Esin Kaya
semanticscholar   +1 more source

Theoretical Investigation of Physicochemical Properties, Bioactivity, and Toxicity of Common Anxiety Medications

ChemistrySelect
Physicochemical properties, bioactivity scores, toxicity, chemical reactivity descriptor (GCRD), polarizability, and UV–vis spectroscopy of 10 common medicines used for the treatment of anxiety have been investigated to understand their activity and ...
Soumadip Banerjee, Pritha Ghosh, Rama Rathi, Avik Ghosh, Ria Sinha Roy, Abhijit K Das   +5 more
semanticscholar   +1 more source