Application of molecular dynamics simulation for exploring the roles of plant biomolecules in promoting environmental health

J Wu, T Gao, H Guo, L Zhao, S Lv, J Lv, R Yao… - Science of The Total …, 2023 - Elsevier
Understanding the dynamic changes of plant biomolecules is vital for exploring their
mechanisms in the environment. Molecular dynamics (MD) simulation has been widely used …

[HTML][HTML] Quercetin antagonizes the sedative effects of linalool, possibly through the GABAergic interaction pathway

MH Bappi, AAS Prottay, H Kamli, FA Sonia, MN Mia… - Molecules, 2023 - mdpi.com
Sedatives promote calmness or sleepiness during surgery or severely stressful events. In
addition, depression is a mental health issue that negatively affects emotional well-being. A …

Antiemetic effects of sclareol, possibly through 5-HT3 and D2 receptor interaction pathways: in-vivo and in-silico studies

MH Bappi, AAS Prottay, K Al-Khafaji, MS Akbor… - Food and Chemical …, 2023 - Elsevier
Background Emesis is a complex physiological phenomenon that serves as a defense
against numerous toxins, stressful situations, adverse medication responses, chemotherapy …

[HTML][HTML] Biological Synthesis, Characterization, and Therapeutic Potential of S. commune-Mediated Gold Nanoparticles

YE Alqurashi, SG Almalki, IM Ibrahim, AO Mohammed… - Biomolecules, 2023 - mdpi.com
Green-synthesized gold nanoparticles demonstrate several therapeutic benefits due to their
safety, non-toxicity, accessibility, and ecological acceptance. In our study, gold nanoparticles …

Drug repurposing approach against chikungunya virus: an in vitro and in silico study

B Kasabe, G Ahire, P Patil, M Punekar… - Frontiers in Cellular …, 2023 - frontiersin.org
The chikungunya virus (CHIKV) is an alphavirus transmitted by Aedes mosquitoes. There
are no licenced antivirals or vaccines for treatment or prevention. Drug repurposing …

Multitargeted virtual screening and molecular simulation of natural product-like compounds against GSK3β, NMDA-receptor, and BACE-1 for the management of …

D Iqbal, MT Rehman, MF Alajmi, M Alsaweed… - Pharmaceuticals, 2023 - mdpi.com
The complexity of Alzheimer's disease (AD) and several side effects of currently available
medication inclined us to search for a novel natural cure by targeting multiple key regulatory …

[HTML][HTML] New insights into molecular mechanisms underlying neurodegenerative disorders

C Villa, YN Paudel, C Piperi - Brain Sciences, 2022 - mdpi.com
Neurodegenerative disorders remain a major burden for our society, affecting millions of
people worldwide. Due to the symptomatic nature of current treatments without affecting the …

Investigation of bioremediation for glyphosate and its metabolite in soil using arbuscular mycorrhizal GmHsp60 protein: a molecular docking and molecular dynamics …

T Abdizadeh, S Rezaei, Z Emadi… - Journal of …, 2024 - Taylor & Francis
The widespread use of glyphosate and the high dependence of the agricultural industry on
this herbicide cause environmental pollution and pose a threat to living organisms. One of …

Scopoletin: A Validated Protector against Cerulein-induced Acute Pancreatitis & Associated Lung Injury by Regulating PPAR-γ “A Multidimensional Approach”

S Brahadeeswaran, KK Chitluri, L George… - Molecular …, 2024 - Springer
Our previous study established the effectiveness of scopoletin (SC) in protecting mice
against acute pancreatitis (AP) induced by cerulein and subsequent pulmonary injury …

Network Pharmacology Reveals Key Targets and Pathways of Madhuca longifolia for Potential Alzheimer's Disease Treatment

N Khare, M Barot, S Singh, T Jain - Cell Biochemistry and Biophysics, 2024 - Springer
Madhuca longifolia, commonly known as the mahua tree, has been traditionally used in
medicine due to its anti-inflammatory, anti-diabetic, and antimicrobial properties. Its active …