Exploring the new potential antiviral constituents of Moringa oliefera for SARS-COV-2 pathogenesis: An in silico molecular docking and dynamic studies

S Muhammad, SH Hassan, AG Al-Sehemi… - Chemical physics …, 2021 - Elsevier
The interactions of two crucial proteins of COVID-19 have been investigated with potential
antiviral compounds from Moringa oliefera using quantum chemical, molecular docking and …

P2Y12 antagonists: Approved drugs, potential naturally isolated and synthesised compounds, and related in-silico studies

BO Al-Najjar, FG Saqallah, MA Abbas… - European Journal of …, 2022 - Elsevier
P2Y 12 is a platelet surface protein which is responsible for the amplification of P2Y 1
response. It plays a crucial role in platelet aggregation and thrombus formation through an …

Evaluation of the Antioxidant, Antidiabetic, and Antiplasmodial Activities of Xanthones Isolated from Garcinia forbesii and Their In Silico Studies

J Wairata, ER Sukandar, A Fadlan, AS Purnomo… - Biomedicines, 2021 - mdpi.com
This study aimed to isolate xanthones from Garcinia forbesii and evaluated their activity in
vitro and in silico. The isolated compounds were evaluated for their antioxidant activity by …

ADMET properties of novel 5-O-benzoylpinostrobin derivatives

MRF Pratama, H Poerwono… - Journal of Basic and …, 2019 - degruyter.com
Background Prediction of the properties of absorption, distribution, metabolism, excretion,
and toxicity (ADMET) from a compound is essential, especially for modified novel …

[PDF][PDF] In silico investigation on the beneficial effects of medicinal plants on diabetes and obesity: molecular docking, molecular dynamic simulations, and ADMET …

H Hajji, K Tabti, F En-nahli… - … Res. Appl. Chem, 2021 - biointerfaceresearch.com
Currently, obesity leads to health problems, including type 2 diabetes. These two diseases
are closely linked. Despite the spectacular development of the synthesis of active …

Valeriana pilosa Roots Essential Oil: Chemical Composition, Antioxidant Activities, and Molecular Docking Studies on Enzymes Involved in Redox Biological …

P Minchán-Herrera, RO Ybañez-Julca, IM Quispe-Díaz… - Antioxidants, 2022 - mdpi.com
Valeriana pilosa is usually employed in Peruvian folk medicine in the form of infusion to treat
stomach pain, and has antispasmodic, relaxing, sleep-promoting, and sedative properties …

Rational Design of Multifunctional Ferulic Acid Derivatives Aimed for Alzheimer's and Parkinson's Diseases

EG Guzmán-López, M Reina, LF Hernández-Ayala… - Antioxidants, 2023 - mdpi.com
Ferulic acid has numerous beneficial effects on human health, which are frequently
attributed to its antioxidant behavior. In this report, many of them are reviewed, and 185 new …

[HTML][HTML] Phytochemical compound screening to identify novel small molecules against dengue virus: a docking and dynamics study

MSS Shimu, S Mahmud, TE Tallei, SA Sami, AA Adam… - Molecules, 2022 - mdpi.com
The spread of the Dengue virus over the world, as well as multiple outbreaks of different
serotypes, has resulted in a large number of deaths and a medical emergency, as no viable …

Molecular structure, light harvesting effect, electronic, topological behavior and molecular docking and molecular dynamic simulation of (Z)-1-(4-chlorophenyl)-3-(3-(E)-3-(4 …

A KV, H Rajagopal, VS Jeba Reeda… - Spectroscopy …, 2024 - Taylor & Francis
Abstract (Z)-1-(4-chlorophenyl)-3-(3-((E)-3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl) phenyl)
prop-2-en-1-one (CCOP) has been explored through both experimental and theoretical …

Design, synthesis and antifungal activity of new schiff bases bearing 2-aminothiophene derivatives obtained by molecular simplification

IS Luna, WW Neves, RG Lima-Neto… - Journal of the Brazilian …, 2021 - SciELO Brasil
Seventeen Schiff bases bearing 2-aminothiophene derivatives were designed and
synthesized using molecular simplification. The resulting compounds (4a-4q) were …