Results 261 to 270 of about 1,302,906 (282)

Multi-Property De Novo Drug Design Using Deep Learning-Based Knowledge Distillation and Reinforcement Learning. [PDF]

Int J Mol Sci
Wang L, Lu Z, Cui L, Liu C, Qin Y, Feng S, Wang D, Yin W, Kang Z, Cao L.   +9 more
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Predicting toxicity and bioactivity of the chemical exposome: a case study for the blood exposome database. [PDF]

J Cheminform
Dutta A, Barupal D.
europepmc   +1 more source

Characterization of Spent Coffee Grounds' Polyphenol Fraction and Its Potential as a Low-Cost Tool for Bioactivity-Guided Nephroprotective Modulation of Gut-Kidney Axis and NF-κB/Nrf2/TGF-β Signaling in Hypertension-Associated Kidney Injury. [PDF]

Antioxidants (Basel)
Nurkolis F, Harbuwono DS, Wardhani Y, Hadinata E, Rohmah SN, Puspitasari M, De Luca L, Romano R, Kuswadi DP, Tjandrawinata RR, Ginanjar E, Nugroho P, Santini A.   +12 more
europepmc   +1 more source

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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

Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors

Theoretical Chemistry Accounts, 2019
Eight density functionals, CAM-B3LYP, $$\hbox {LC-}\omega \hbox {PBE}$$ , M11, MN12SX, N12SX, $$\omega \hbox {B97}$$
Norma Flores-Holguín, Daniel Glossman-Mitnik, Juan Frau   +2 more
exaly   +2 more sources

A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols

Computational and Theoretical Chemistry, 2022
Eric Akintemi, Krishna Govender, Thishana Singh   +2 more
exaly   +2 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
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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%.
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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
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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
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