Results 41 to 50 of about 4,185,495 (377)

In Silico Anti-Inflammation Prediction of Glycyrrhiza Extracts Against Covid-19

Journal of Molecular Docking, 2021
Due to its anti-inflammation effect, Glycyrrhiza extract is one of the natural extracts that may potentially combat coronavirus disease in 2019 (COVID-19).
Mansoureh Nazari
doaj   +1 more source

Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein

Scientific Reports, 2021
X-linked inhibitor of apoptosis protein (XIAP) is a member of inhibitor of apoptosis protein (IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9.
F. A. D. M. Opo, M. M. Rahman, Foysal Ahammad, Istiak Ahmed, M. Bhuiyan, Abdullah M. Asiri   +5 more
semanticscholar   +1 more source

Corrigendum to "Development of SARS-CoV-2 Inhibitors Using Molecular Docking Study with Different Coronavirus Spike Protein and ACE2” [J Mol Docking. 2021;1(2):1-14]

Journal of Molecular Docking, 2021
Authors have found an error in the previous version (Shamkh, IM, & Pratiwi, D. (2021). Development of SARS-CoV-2 Inhibitors Using Molecular Docking Study with Different Coronavirus Spike Protein and ACE2. Journal of Molecular Docking, 1(1), 1-14. https://
Israa Mohamed Shamkh, Dina Pratiwi, Hanaa S. Omar   +2 more
doaj   +1 more source

DockPro: A VR-Based Tool for Protein-Protein Docking Problem [PDF]

, 2008
Proteins are large molecules that are vital for all living organisms and they are essential components of many industrial products. The process of binding a protein to another is called protein-protein docking.
Balcısoy, Selim, Balcisoy, Selim, Cakici, Serdar, Sezerman, Ugur, Sezerman, Uğur, Sumengen, Selcuk, Sümengen, Selçuk, Çakıcı, Serdar   +7 more
core   +2 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

The Impact of Software Used and the Type of Target Protein on Molecular Docking Accuracy

Molecules, 2022
The modern development of computer technology and different in silico methods have had an increasing impact on the discovery and development of new drugs.
L. Ivanova, M. Karelson
semanticscholar   +1 more source

Receptor–ligand molecular docking [PDF]

Biophysical Reviews, 2013
Docking methodology aims to predict the experimental binding modes and affinities of small molecules within the binding site of particular receptor targets and is currently used as a standard computational tool in drug design for lead compound optimisation and in virtual screening studies to find novel biologically active molecules.
Laurent E. Dardenne, Isabella A. Guedes, Camila S. de Magalhães   +2 more
openaire   +3 more sources

Physics-based visual characterization of molecular interaction forces [PDF]

, 2017
Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major aspect where human comprehension ...
Estrada, Jorge, Guallar, Víctor, Hermosilla, Pedro, Ropinski, Timo, Vinacua Pla, Álvaro, Vázquez Alcocer, Pere Pau   +5 more
core   +4 more sources

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

Network Pharmacology Prediction and Molecular Docking-Based Strategy to Discover the Potential Pharmacological Mechanism of Huai Hua San Against Ulcerative Colitis

Drug Design, Development and Therapy, 2021
Background Huai Hua San (HHS), a famous Traditional Chinese Medicine (TCM) formula, has been widely applied in treating ulcerative colitis (UC). However, the interaction of bioactives from HHS with the targets involved in UC has not been elucidated yet ...
Jiaqin Liu, Jian Liu, Xiaoliang Tong, Weijun Peng, Shan-shan Wei, Taoli Sun, Yikun Wang, Bi-kui Zhang, Wenqun Li   +8 more
semanticscholar   +1 more source