[HTML][HTML] Molecular modeling in drug discovery

TI Adelusi, AQK Oyedele, ID Boyenle… - Informatics in Medicine …, 2022 - Elsevier
With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

Role of nuclear factor erythroid 2 (Nrf2) in the recovery of long COVID-19 using natural antioxidants: a systematic review

M Muchtaridi, SR Amirah, JA Harmonis, EHK Ikram - Antioxidants, 2022 - mdpi.com
Coronavirus disease 2019 (COVID-19) is an infectious disease with approximately 517
million confirmed cases, with the average number of cases revealing that patients recover …

Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking …

K Wei, H Louis, W Emori, PS Idante… - Journal of Molecular …, 2022 - Elsevier
This research work focuses on the isolation, spectroscopic characterization (FT-IR, UV–vis,
and NMR), density functional theory (DFT) studies, and the potential application of carnosic …

Tapping into Nature's Arsenal: Harnessing the Potential of Natural Antioxidants for Human Health and Disease Prevention

V Pinilla-González, C Rojas-Solé, F Gómez-Hevia… - Foods, 2024 - mdpi.com
Numerous natural antioxidants commonly found in our daily diet have demonstrated
significant benefits for human health and various diseases by counteracting the impact of …

Echinochrome ameliorates physiological, immunological, and histopathological alterations induced by ovalbumin in asthmatic mice by modulating the keap1/Nrf2 …

IA Abdelmawgood, NA Mahana, AM Badr… - Marine Drugs, 2023 - mdpi.com
Asthma is a persistent inflammatory disease of the bronchi characterized by oxidative stress,
airway remodeling, and inflammation. Echinochrome (Ech) is a dark-red pigment with …

In vitro and in silico perspectives on the activation of antioxidant responsive element by citrus-derived flavonoids

T Guan, C Bian, Z Ma - Frontiers in Nutrition, 2023 - frontiersin.org
Introduction Oxidative stress plays an essential role in the pathogenesis of chronic diseases.
Disrupting the Keap1-Nrf2 pathway by binding Keap1 is identified as a potential strategy to …

Dietary polyphenols mitigate SARS-CoV-2 main protease (Mpro)–Molecular dynamics, molecular mechanics, and density functional theory investigations

TI Adelusi, AQK Oyedele, OE Monday… - Journal of Molecular …, 2022 - Elsevier
The recent evolution of the SARS-like Coronavirus has ravaged the world. The deadly virus
has claimed over millions of lives across the world and hence highlights the need to develop …

Phenytoin from antiepileptic to covid-19: Synthesis, crystal structure, DFT, HSA, MEP and green biological study of phenytoin derivative as potential covid-19 drug …

AEMA Allah, MA Said, NS Al-Kaff, JT Mague… - Journal of Molecular …, 2024 - Elsevier
That's an interesting point! Phenytoin's potential in reducing cognitive deficits during COVID-
19 is indeed intriguing. Its established status as an approved antiepileptic medication could …

Targeting NRF2 in Type 2 diabetes mellitus and depression: Efficacy of natural and synthetic compounds

R Subba, MH Ahmad, B Ghosh, AC Mondal - European journal of …, 2022 - Elsevier
Evidence supports a strong bidirectional association between depression and Type 2
diabetes mellitus (T2DM). The harmful impact of oxidative stress and chronic inflammation …

Study on the molecular mechanism of anti-liver cancer effect of Evodiae fructus by network pharmacology and QSAR model

PY Chen, LT Han - Frontiers in Chemistry, 2023 - frontiersin.org
Introduction: Evodiae Fructus (EF) is the dried, near ripe fruit of Euodia rutaecarpa (Juss.)
Benth in Rutaceae. Numerous studies have demonstrated its anti-liver cancer properties …