Results 11 to 20 of about 21,527 (243)

The theoretical investigation of global reactivity descriptors, NLO behaviours and bioactivity scores of some norbornadiene derivatives

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2018
In this study, global reactivity descriptors such as ionization potential, electron affinity, electronegativity, chemical hardness, softness and electrophilicity index of norbornadiene derivatives which include some halogen atoms and atom groups, have ...
Serpil Eryılmaz
doaj   +3 more sources

Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors [PDF]

Journal of Chemistry, 2019
Five density functionals, CAM-B3LYP, LC-ωHPBE, 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 properties, chemical reactivities, and ...
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +4 more sources

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

International Journal of Scientific Research and Management, 2021
ABSTRACT: 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. For this study, Bauhinia acuminata an important medicinal plant of the Indian subcontinent that belongs to the family ...
Neelima Kudumula, Noota Divya, Nagamalla Sravika, Saketha Priya, Pachava Anusha, Mudavath Sai Jyotsna   +5 more
openaire   +2 more sources

An ML-Based QSAR Web Server for KEAP1 Inhibitor Bioactivity Prediction: Composite-Score-Driven Training and Advanced Validation. [PDF]

ACS Omega
Abstract Cardiovascular disorders and neurodegenerative diseases are among the leading causes of death worldwide, with oxidative stress being a prominent etiological factor in their development. Lowering chronic oxidative stress has been proposed as a strategy for improving or treating these conditions.
Kumar N, Green KN.
europepmc   +2 more sources

Prebiotic activity score and bioactive compounds in longan (Dimocarpus longan Lour.): influence of pectinase in enzyme-assisted extraction [PDF]

Journal of Food Science and Technology, 2014
The optimal extraction of bioactive compounds from longan fruit pulp using Pectinex® Ultra SP-L pectinase hydrolysis of the fruit homogenate was evaluated. The highest degree of hydrolysis (DH), as determined by the amount of reducing sugars released from the longan pulp, was obtained at a pectinase concentration of 2.5 % (v/w) (257 polygalacturonase ...
Boossara, Thitiratsakul, Pranee, Anprung
openaire   +2 more sources

Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide

BMC Research Notes, 2019
Objective A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structure of the Taltobulin anticancer peptide.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

Molecules, 2019
A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Endothelial Extracellular Signal‐Regulated Kinase/Thromboxane A2/Prostanoid Receptor Pathway Aggravates Endothelial Dysfunction and Insulin Resistance in a Mouse Model of Metabolic Syndrome

Journal of the American Heart Association: Cardiovascular and Cerebrovascular Disease, 2022
Background Metabolic syndrome is characterized by insulin resistance, which impairs intracellular signaling pathways and endothelial NO bioactivity, leading to cardiovascular complications. Extracellular signal‐regulated kinase (ERK) is a major component
Atsushi Sato, Yusuke Yumita, Kazuki Kagami, Yuki Ishinoda, Toyokazu Kimura, Ayumu Osaki, Takumi Toya, Takayuki Namba, Shogo Endo, Yasuo Ido, Yuji Nagatomo, Yasushi Satoh, Takeshi Adachi   +12 more
doaj   +1 more source

Synthesis of Novel Oxadiazole Derivatives, Molecular Properties Prediction and Molecular Docking Studies

Journal of the Turkish Chemical Society, Section A: Chemistry, 2020
In this work, synthesis of novel 1,3,4-oxadiazole derivatives were reported. Good molecular properties profile was predicted for the target compounds. In drug likeness prediction, compound 4b and 8b possess the highest score of 0.31 and 0.33, respectively.
Zühal Kılıç Kurt
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In Silico Comparison of Drug-Likeness of Phytochemicals from Nine Herbal Plants against Asthma

Chemistry Proceedings, 2022
Asthma is a chronic obstructive pulmonary disease, affecting approximately 300 million people worldwide. Current therapies have disadvantages such as side effects and high costs.
Tharindra Weerakoon, Nisshaptha Nadarajah, Ramlah Rizwan, Rithmi Ranathunga, Janani Vithanage   +4 more
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