Results 11 to 20 of about 3,487,707 (291)

MOLECULAR PROPERTIES, BIOACTIVITY SCORES, AND TOXICITY PREDICTIONS OF THE PHYTOCONSTITUENTS PRESENT IN BAUHINIA ACUMINATA

International Journal of Scientific Research and Management, 2021
: To develop the herbal drug with the least side effects, there are superior opportunities to discover the medicinal and other biological properties. Natural products serve as sources of beneficial chemical molecules.
Neelima Kudumula, N. Divya, Nagamalla Sravika, S. Priya, P. Anusha, Mudavath Sai Jyotsna   +5 more
semanticscholar   +3 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 ...
N. Flores-Holguín, J. Frau, D. Glossman‐Mitnik   +2 more
semanticscholar   +5 more sources

Chemical Reactivity Properties and Bioactivity Scores of the Angiotensin II Vasoconstrictor Octapeptide

Cheminformatics and its Applications, 2019
Eight density functionals, CAM-B3LYP, LC- ω PBE, M11, MN12SX, N12SX, ω B97, ω B97X, and ω B97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular and chemical reactivity ...
N. Flores-Holguín, J. Frau, D. Glossman‐Mitnik   +2 more
semanticscholar   +4 more sources

Chemical constituents isolated from the aerial parts of Helleborus cyclophyllus (A. Braun) Boiss. (Ranunculaceae), evaluation of their antioxidant and anti-inflammatory activity in vitro and virtual screening of molecular properties and bioactivity score

Natural Product Research, 2022
Chemical investigation of ethyl acetate extract from the aerial parts of Helleborus cyclophyllus (A.Braun) Boiss. led to the isolation of ten natural products, and their structures were identified to be: 2-deoxy-D-ribono-1,4-lactone (1), 2-O-feruloyl-L ...
O. Tsiftsoglou, Michalis K. Stefanakis, E. N. Kalpourtzi, Dimitra Hadjipavlou‐Litina, D. Lazari   +4 more
semanticscholar   +3 more sources

Facilitated Visual Interpretation of Scores in Principal Component Analysis by Bioactivity-Labeling of 1H-NMR Spectra—Metabolomics Investigation and Identification of a New α-Glucosidase Inhibitor in Radix Astragali [PDF]

Molecules, 2017
Radix Astragali is a component of several traditional medicines used for the treatment of type 2 diabetes in China. Radix Astragali is known to contain isoflavones, which inhibit α-glucosidase in the small intestines, and thus lowers the blood glucose ...
Yueqiu Liu, N. Nyberg, A. Jäger, D. Staerk   +3 more
semanticscholar   +6 more sources

A pharmacophore-guided deep learning approach for bioactive molecular generation

Nature Communications, 2023
The rational design of novel molecules with the desired bioactivity is a critical but challenging task in drug discovery, especially when treating a novel target family or understudied targets. We propose a Pharmacophore-Guided deep learning approach for
Huimin Zhu, Renyi Zhou, Dongsheng Cao, Jing Tang, Min Li   +4 more
doaj   +2 more sources

Enhancing ERα-targeted compound efficacy in breast cancer threapy with ExplainableAI and GeneticAlgorithm. [PDF]

PLoS ONE
Breast cancer remains a major cause of mortality among women globally, driving the need for advanced therapeutic solutions. This study presents a novel, comprehensive methodology integrating explainable artificial intelligence (AI), machine learning ...
Zeonlung Pun, Qiaoyun Xue, Yichi Zhang
doaj   +2 more sources

Identifying plant-derived antiviral alkaloids as dual inhibitors of SARS-CoV-2 main protease and spike glycoprotein through computational screening

Frontiers in Pharmacology
COVID-19 is currently considered the ninth-deadliest pandemic, spreading through direct or indirect contact with infected individuals. It has imposed a consistent strain on both the financial and healthcare resources of many countries.
Ramsha Yamin, Iqra Ahmad, Hira Khalid, Asia Perveen, Sumra Wajid Abbasi, Umar Nishan, Sheheryar Sheheryar, Arlindo Alencar Moura, Sarfraz Ahmed, Riaz Ullah, Essam A. Ali, Mohibullah Shah, Suvash Chandra Ojha   +12 more
doaj   +2 more sources

Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential

Pharmaceuticals, 2023
Stellatolides are natural compounds that have shown promising biological activities, including antitumor, antimicrobial, and anti-inflammatory properties, making them potential candidates for drug development. Chemical Reactivity Theory (CRT) is a branch
Norma Flores-Holguín, Joan S. Salas-Leiva, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Structural, Conformational and Spectroscopic Investigations of a Biologically Active Compound: L-Dopa

Applied Sciences, 2023
Structural, conformational and spectroscopic investigations of the L-dopa molecule were made at the b3lyp/6-311++g** level using the Gaussian 09 software.
Rohit Kumar Yadav, Ram Anjore Yadav, Irena Kostova   +2 more
doaj   +1 more source