Results 11 to 20 of about 250,731 (245)

Molecular Docking: Shifting Paradigms in Drug Discovery

International Journal of Molecular Sciences, 2019
Molecular docking is an established in silico structure-based method widely used in drug discovery. Docking enables the identification of novel compounds of therapeutic interest, predicting ligand-target interactions at a molecular level, or delineating ...
Luca Pinzi, G. Rastelli
semanticscholar   +3 more sources

Development of SARS-CoV-2 Inhibitors Using Molecular Docking Study with Different Coronavirus Spike Protein and ACE2

Journal of Molecular Docking, 2021
The novel coronavirus SARS-CoV-2 is an acute respiratory tract infection that emerged in Wuhan city, China. The spike protein of coronaviruses is the main driving force for host cell recognition and is responsible for binding to the ACE2 receptor on the ...
Israa Mohamed Shamkh, Dina Pratiwi
doaj   +1 more source

De Novo Class of Momordicoside with Potent and Selective Tumor Cell Growth Inhibitory Activity as Pyruvate Kinase Muscle Isozyme 2 and Anti-apoptotic Myeloid Leukemia 1 Inhibitors

Journal of Molecular Docking, 2022
The difficulty in treating cancer resides in targeting abnormal proliferation while protecting normal proliferation, necessitating a thorough comprehension of the normal and malignant mechanisms that promote cell growth and proliferation.
Tope Abraham Ibisanmi, ‪Jamiu Olaseni Aribisala, Peace Ifeoma Odjegba, Damilola Ademuyi, Ayomide Akinmusere, Faith I Ajayi   +5 more
doaj   +1 more source

Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease

Journal of Molecular Docking, 2022
Coronavirus Infectious Disease-19 (COVID-19) caused by coronavirus 2 is a global health hazard. The lack of medications against the disease is a major concern of the research community today. Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease (
Palla Ramprasad, Arunkumar Babu, Suveena Sukumaran   +2 more
doaj   +1 more source

Integration of molecular docking, molecular dynamics and network pharmacology to explore the multi‐target pharmacology of fenugreek against diabetes

Journal of Cellular and Molecular Medicine, 2023
Fenugreek is an ancient herb that has been used for centuries to treat diabetes. However, how the fenugreek‐derived chemical compounds work in treating diabetes remains unclarified.
Wenfeng Luo, Jie Deng, Jiecheng He, Liang Yin, Rong You, Ling-Kun Zhang, Jian Shen, Zeping Han, Fangmei Xie, Jinhua He, Yanqing Guan   +10 more
semanticscholar   +1 more source

Identification of Bioactive Molecules from Combretum micranthum as Potential Inhibitors of α-amylase through Computational Investigations

Journal of Molecular Docking, 2022
The rising prevalence of diabetes necessitates continued research into natural antidiabetic medicines that target a key biochemical enzyme involved.
Damilola Samuel Bodun, Damilola Alex Omoboyowa, Toheeb Adewale Balogun, Abigail Osinachi Enyinnaya   +3 more
doaj   +1 more source

Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides.

Journal of Agricultural and Food Chemistry, 2022
In silico tools, such as molecular docking, are widely applied to study interactions and binding affinity of biological activity of proteins and peptides.
A. Vidal-Limon, J. Aguilar-Toalá, A. Liceaga   +2 more
semanticscholar   +1 more source

Substrate specificity provides insights into the sugar donor recognition mechanism of O-GlcNAc transferase (OGT). [PDF]

, 2013
O-Linked β-N-acetylglucosaminyl transferase (OGT) plays an important role in the glycosylation of proteins, which is involved in various cellular events.
Chen, Xi, Chen, Yi, Li, Lei, Liu, Pi, Liu, Xiaoyan, Ma, Xiaofeng, Muthana, Musleh M, Sun, Hong, Wang, Peng G, Yan, Hui, Zhang, Lianwen, Zhou, Feng   +11 more
core   +11 more sources

In Silico Study for Similar FDA Approved Drugs as Inhibitors of SARS-CoV-2 Spike and the Host Receptor Proteins

Journal of Molecular Docking, 2021
The severe acute respiratory syndrome coronavirus 2, known as COVID-19, has been hideously increased worldwide. The disease began in Wuhan, China, around December 2019, then spread to most countries.
Israa Mohamed Shamkh, Dina Pratiwi, Hanaa S. Omar, Nour El-Houda A. Reyad   +3 more
doaj   +1 more source

New Approach to create an Effective Natural Treatments of Infections caused by Human Papillomavirus

Journal of Molecular Docking, 2021
Human Papillomavirus (HPV) has a double-stranded DNA (dsDNA) genome. Infections, mainly sexually transmitted, usually resolve spontaneously. However, if the infection persists over time, lesions of the skin and mucous membranes tend to appear, notably ...
Momir Dunjic, Stefano Giuseppe Turini, Slavisa Stanisic, Nenad Sulovic, Sasa Cvetkovic, Dejan Mihajlovic, Marija Dunjic, Dusan Simic, Katarina Dunjic   +8 more
doaj   +1 more source