Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2

K Gao, R Wang, J Chen, L Cheng, J Frishcosy… - Chemical …, 2022 - ACS Publications
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

Novel Drug Design for Treatment of COVID‐19: A Systematic Review of Preclinical Studies

S Mousavi, S Zare, M Mirzaei… - Canadian Journal of …, 2022 - Wiley Online Library
Background. Since the beginning of the novel coronavirus (SARS‐CoV‐2) disease
outbreak, there has been an increasing interest in discovering potential therapeutic agents …

How reproducible are QM/MM simulations? Lessons from computational studies of the covalent inhibition of the SARS-CoV-2 main protease by carmofur

G Giudetti, I Polyakov, BL Grigorenko… - Journal of Chemical …, 2022 - ACS Publications
This work explores the level of transparency in reporting the details of computational
protocols that is required for practical reproducibility of quantum mechanics/molecular …

[HTML][HTML] Exploring the therapeutic targets of stevioside in management of type 2 diabetes by network pharmacology and in-silico approach

A Dutta, MA Hossain, PD Somadder, MA Moli… - Diabetes & Metabolic …, 2024 - Elsevier
Aims The main objective of the current study is to investigate the pathways and therapeutic
targets linked to stevioside in the management of T2D using computational approaches …

Computational investigation of novel farnesyltransferase inhibitors using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking and molecular …

A Safavi, ES Ghodousi, M Ghavamizadeh… - Journal of Molecular …, 2021 - Elsevier
Farnesyltransferase (FTase) is considered as an effective target in treating a variety of
cancers. In this investigation, a 3D-QSAR pharmacophore search was performed to identify …

Enhancing semen quality, brain neurotransmitters, and antioxidant status of rabbits under heat stress by acacia gum, vitamin C, and lycopene as dietary supplements: an in vitro …

TA Imbabi, WS Habashy, GM Abol-Fetouh… - Italian Journal of …, 2023 - Taylor & Francis
In the current study, the effects of enhancing semen quality, brain neurotransmitters, and
antioxidant status in rabbits under heat stress with acacia gum, vitamin C, and lycopene as …

Paradoxical effect of Aβ on protein levels of ABCA1 in astrocytes, microglia, and neurons isolated from C57BL/6 mice: an in vitro and in silico study to elucidate the …

V Zarezade, Z Nazeri, S Azizidoost… - Journal of …, 2024 - Taylor & Francis
Impaired cholesterol metabolism has been reported in Alzheimer's disease. Since ABCA1 is
one of the main players in the brain's cholesterol homeostasis, here we used the in-vitro and …

Crosstalk Between NK Cell Receptors and Tumor Membrane Hsp70‐Derived Peptide: A Combined Computational and Experimental Study

M Yazdi, M Hasanzadeh Kafshgari… - Advanced …, 2024 - Wiley Online Library
Natural killer (NK) cells are central components of the innate immunity system against
cancers. Since tumor cells have evolved a series of mechanisms to escape from NK cells …

[HTML][HTML] Recent advances in chemometric modelling of inhibitors against SARS-CoV-2

Q Wang, X Lu, R Jia, X Yan, J Wang, L Zhao, R Zhong… - Heliyon, 2024 - cell.com
The outbreak of the novel coronavirus disease 2019 (COVID-19), caused by the severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has caused great harm to all …

[HTML][HTML] Identification of Dual-Target Inhibitors for Epidermal Growth Factor Receptor and AKT: Virtual Screening Based on Structure and Molecular Dynamics Study

H Yang, Z Zhang, Q Liu, J Yu, C Liu, W Lu - Molecules, 2023 - mdpi.com
Epidermal growth factor EGFR is an important target for non-small cell lung (NSCL) cancer,
and inhibitors of the AKT protein have been used in many cancer treatments, including those …