Results 111 to 120 of about 4,190,416 (396)

Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (Mpro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study

Scientifica, 2020
Since the outbreak of the COVID-19 (coronavirus disease 19) pandemic, researchers have been trying to investigate several active compounds found in plants that have the potential to inhibit the proliferation of SARS-CoV-2 (severe acute respiratory ...
T. Tallei, S. G. Tumilaar, N. Niode, Fatimawali, B. Kepel, R. Idroes, Y. Effendi, S. Sakib, T. Emran   +8 more
semanticscholar   +1 more source

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

Distinct dysregulated pathways in sporadic and Lynch syndrome‐associated colorectal cancer offer insights for targeted treatment

FEBS Letters, Volume 599, Issue 7, Page 1006-1028, April 2025.
This study explores the distinct molecular mechanisms underlying Lynch syndrome‐associated and sporadic colorectal cancer (CRC). By highlighting the therapeutic potential of targeting the PI3K‐Akt pathway in Lynch syndrome‐associated CRC and the Wnt pathway in sporadic CRC, the findings open avenues for personalised treatment strategies, aiming to ...
May J. Krause, Musalula Sinkala, Raj Ramesar   +2 more
wiley   +1 more source

Enhancing Ligand Pose Sampling for Molecular Docking [PDF]

arXiv, 2023
Deep learning promises to dramatically improve scoring functions for molecular docking, leading to substantial advances in binding pose prediction and virtual screening. To train scoring functions-and to perform molecular docking-one must generate a set of candidate ligand binding poses.
arxiv  

Protein-Protein Docking with F2Dock 2.0 and GB-Rerank [PDF]

, 2013
Rezaul Chowdhury is with UT Austin; Muhibur Rasheed is with UT Austin; Maysam Moussalem is with UT Austin; Donald Keidel is with The Scripps Research Institute; Arthur Olson is with The Scripps Research Institute; Michel Sanner is with The Scripps ...
Bajaj, Chandrajit, Chowdhury, Rezaul, Keidel, Donald, Moussalem, Maysam, Olson, Arthur, Rasheed, Muhibur, Sanner, Michel   +6 more
core   +4 more sources

Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2

Scientific Reports, 2020
Angiotensin converting enzyme 2 (ACE2) (EC:3.4.17.23) is a transmembrane protein which is considered as a receptor for spike protein binding of novel coronavirus (SARS-CoV2).
Anamika Basu, Anasua Sarkar, U. Maulik
semanticscholar   +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

The power of microRNA regulation—insights into immunity and metabolism

FEBS Letters, EarlyView.
MicroRNAs are emerging as crucial regulators at the intersection of metabolism and immunity. This review examines how miRNAs coordinate glucose and lipid metabolism while simultaneously modulating T‐cell development and immune responses. Moreover, it highlights how cutting‐edge artificial intelligence applications can identify miRNA biomarkers ...
Stefania Oliveto, Nicola Manfrini, Stefano Biffo   +2 more
wiley   +1 more source

Neck linker docking is critical for Kinesin-1 force generation in cells but at a cost to motor speed and processivity. [PDF]

, 2019
Kinesin force generation involves ATP-induced docking of the neck linker (NL) along the motor core. However, the roles of the proposed steps of NL docking, cover-neck bundle (CNB) and asparagine latch (N-latch) formation, during force generation are ...
Budaitis, Breane G, Grant, Barry J, Jariwala, Shashank, Lang, Matthew J, Reinemann, Dana N, Scarabelli, Guido, Schimert, Kristin I, Sept, David, Verhey, Kristen J   +8 more
core   +1 more source

Molecular Docking Studies of Phytoconstituents Identified in Traditional Siddha Polyherbal Formulations Against Possible Targets of SARS-CoV-2

Journal of Molecular Docking, 2021
The Indian Traditional Medicines System has long used Siddha polyherbal formulations for different viral diseases. The ingredients of these formulas have been proven to be antiviral.
Logesh Kumar Selvaraj, Geethanjali Thayumanavan, Srikanth Jeyabalan, Sugin Lal Jabaris   +3 more
doaj   +1 more source