[HTML][HTML] Computational design, docking, and molecular dynamics simulation study of RNA helicase inhibitors of dengue virus

R Satpathy, S Acharya, R Behera - Journal of Vector Borne …, 2024 - journals.lww.com
Methods: The present study was performed by taking 26 potential derivatives of gedunin
phytochemicals from the PubChem database as ligands. The binding of the compounds was …

[PDF][PDF] Computer-Aided Drug Design and Molecular Dynamic Simulations of Inhibitors of Some Autoimmune Disorder Therapeutic Targets

EI Edache, A Uzairu, PA Mamza… - … Chem. Biochem. Res, 2024 - researchgate.net
Any disease's etiology and molecular mechanism must be well understood to design an
effective treatment plan. A broad category of illnesses known as autoimmune disorders is …

[HTML][HTML] Design of some potent non-toxic autoimmune disorder inhibitors based on 2D-QSAR, CoMFA, molecular docking, and molecular dynamics investigations

EI Edache, A Uzairu, PA Mamza, GA Shallangwa… - Intelligent …, 2024 - Elsevier
Current clinical research suggests that inhibitors of protein arginine deiminase 4 (PAD4),
major histocompatibility complex (MHC) class II HLA-DQ-ALPHA chain, and thyrotropin …

Computer-aided Drug Design: Innovation and its Application in Reshaping Modern Medicine

P Gupta, A Chanana, YR Kulkarni… - Current Artificial …, 2024 - benthamdirect.com
Computer-aided drug design has revolutionized the landscape of drug discovery,
accompanied by a new era of innovation and efficiency of novel therapeutic agents. This …

Drug-like screening, molecular docking, molecular dynamics simulations, and binding free energies on the interaction of pyrazole derivatives as inhibitors of …

EI Edache, A Adedayo, HA Dawi, FA Ugbe - Discover Chemistry, 2024 - Springer
Lysosomal membrane proteins (LAMPs) are a primary target for treating tumors because of
their essential role in the cancer life cycle. In this study, some computational approaches …

Phytochemical profiling, antioxidant and nephroprotective activities of Ziziphus lotus Lam. leaf extract in paracetamol-induced renal toxicity in rats and molecular …

CA Ukwubile, ND Menkiti, AA Ahuchaogu, TS Malgwi… - 2024 - researchsquare.com
Ziziphus lotus Lam. is a medicinal plant that is used mostly in Nigeria and parts of Africa for
treating many diseases. The study was aimed at assessing the phytoconstituents, evaluating …

[PDF][PDF] Molecular Docking, Molecular Dynamics Simulation, and MM/GBSA Studies of (N-(4-Carbamoylphenyl)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2, 3 …

EI Edache, A Uzairu, PA Mamza, GA Shallangwa… - 2023 - sid.ir
ABSTRACT Coronavirus disease 2019 (COVID-19) is a pandemic disease caused by the
SARS-coronavirus-2, which has a high rate of infection. Regardless of the advancements …