Results 51 to 60 of about 392,769 (324)

(E)-3-Heteroarylidenechroman-4-ones as potent and selective monoamine oxidase-B inhibitors [PDF]

, 2016
A series of (E)-3-heteroarylidenechroman-4-ones (1a-r) was designed, synthesized and investigated in vitro for their ability to inhibit the enzymatic activity of both human monoamine oxidase (hMAO) isoforms, hMAO-A and hMAO-B.
Alcaro, Stefano, BIAVA, Mariangela, DESIDERI, Nicoletta, FIORAVANTI, Rossella, Ortuso, Francesco, PROIETTI MONACO, LUCA, Yáñez, Matilde   +6 more
core   +1 more source

Identification of novel inhibitors for SARS-CoV-2 as therapeutic options using machine learning-based virtual screening, molecular docking and MD simulation

Frontiers in Molecular Biosciences, 2023
The new coronavirus SARS-COV-2, which emerged in late 2019 from Wuhan city of China was regarded as causing agent of the COVID-19 pandemic. The primary protease which is also known by various synonymous i.e., main protease, 3-Chymotrypsin-like protease ...
Abdus Samad, Amar Ajmal, Arif Mahmood, Beenish Khurshid, Ping Li, Syed Mansoor Jan, A. Rehman, Pei He, Ashraf N. Abdalla, Muhammad Umair, Junjian Hu, A. Wadood   +11 more
semanticscholar   +1 more source

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]

, 2015
Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia, Divij Goyal, Gautier Moroy, Karen Druart, Maria A Miteva, Miteva MA, Olivier Sperandio, Saurabh Khemka, Shakti Rielland, Trott O, Xu X   +10 more
core   +4 more sources

Unraveling the Role of Scutellaria baicalensis for the Treatment of Breast Cancer Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation

International Journal of Molecular Sciences, 2023
Scutellaria baicalensis is often used to treat breast cancer, but the molecular mechanism behind the action is unclear. In this study, network pharmacology, molecular docking, and molecular dynamics simulation are combined to reveal the most active ...
Yanqi Jiao, Chengcheng Shi, Yao Sun
semanticscholar   +1 more source

The integrin-binding defective FGF2 mutants potently suppress FGF2 signalling and angiogenesis. [PDF]

, 2017
We recently found that integrin αvβ3 binds to fibroblast growth factor (FGF)-αvβ31 (FGF1), and that the integrin-binding defective FGF1 mutant (Arg-50 to glutamic acid, R50E) is defective in signalling and antagonistic to FGF1 signalling. R50E suppressed
Hamada, Yoshinosuke, Hatori, Nobuaki, Kawaguchi, Naomasa, Lam, Kit S, Matsuura, Nariaki, Mori, Seiji, Shih, Tsung-Chieh, Takada, Yoko K, Takada, Yoshikazu, Wu, Chun-Yi, Yamamoto, Hirofumi   +10 more
core   +2 more sources

Discovery of GPX4 inhibitor by molecular docking simulation as a potential ferroptosis inducer

, 2020
As one of the most complex diseases in the world, cancer continues as one of the significant public health problems. It was recorded by 2014 that cancer caused 1,551,000 death in Indonesia.
Ani Fatonah, U. S. Tambunan, Wilis Okti Pamungkas, Gana Lahirin Dewanto, Ig. Satrio Wicaksono   +4 more
semanticscholar   +1 more source

Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation

Indonesian Journal of Chemistry, 2020
Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance.
Herlina Rasyid, Bambang Purwono, Harno Dwi Pranowo   +2 more
doaj   +1 more source

Docking and Molecular Dynamic Investigations of Phenylspirodrimanes as Cannabinoid Receptor-2 Agonists

Molecules, 2022
Cannabinoid receptor ligands are renowned as being therapeutically crucial for treating diverse health disorders. Phenylspirodrimanes are meroterpenoids with unique and varied structural scaffolds, which are mainly reported from the Stachybotrys genus ...
Abdelsattar M. Omar, Anfal S. Aljahdali, Martin K. Safo, Gamal A. Mohamed, Sabrin R. M. Ibrahim   +4 more
doaj   +1 more source

A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment [PDF]

, 2015
Molecular docking is a computational technique which predicts the binding energy and the preferred binding mode of a ligand to a protein target. Virtual screening is a tool which uses docking to investigate large chemical libraries to identify ligands ...
Merrill, Stephen, Neumann, Terrence, Pradeep, Prachi, Sem, Daniel S., Struble, Craig   +4 more
core   +2 more sources

Exploration of Phytoconstituents From and as Potential Therapeutics Against SARS-CoV-2 RdRp

Bioinformatics and Biology Insights, 2021
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) worldwide has increased the importance of computational tools to design a drug or vaccine in reduced time with minimum risk.
Khushboo Pandey, Kiran Bharat Lokhande, K Venkateswara Swamy, Shuchi Nagar, Manjusha Dake   +4 more
doaj   +1 more source