Results 21 to 30 of about 109,425 (326)

Computational structure‐based drug design: Predicting target flexibility [PDF]

, 2018
The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X., Dreher J., Khago D., Li Y., Samuel G.   +4 more
core   +2 more sources

Pyrone-based inhibitors of metalloproteinase types 2 and 3 may work as conformation-selective inhibitors. [PDF]

, 2011
Matrix metalloproteinases are zinc-containing enzymes capable of degrading all components of the extracellular matrix. Owing to their role in human disease, matrix metalloproteinase have been the subject of extensive study.
de Oliveira, César AF, Durrant, Jacob D, McCammon, J Andrew   +2 more
core   +1 more source

Coffee Silverskin Phytocompounds as a Novel Anti-Aging Functional Food: A Pharmacoinformatic Approach Combined with In Vitro Study

Molecules, 2023
Coffee became a beverage that was in demand in the world and consequently produced millions of tons of coffee byproducts namely coffee silverskin (CS).
Clarin Hayes, Fahrul Nurkolis, Dewa Ayu Agus Sri Laksemi, Sanghyun Chung, Moon Nyeo Park, Min Choi, Jinwon Choi, I Gusti Nyoman Darmaputra, William Ben Gunawan, Juan Alessandro Jeremis Maruli Nura Lele, Mohammad Adib Khumaidi, Nurpudji Astuti Taslim, Bonglee Kim   +12 more
doaj   +1 more source

GPU Accelerated Molecular Docking Simulation with Genetic Algorithms [PDF]

, 2016
The final publication is available at Springer via https://doi.org/10.1007/978-3-319-31153-1_10 [Abstract] Receptor-Ligand Molecular Docking is a very computationally expensive process used to predict possible drug candidates for many diseases. A faster docking technique would help life scientists to discover better therapeutics with less effort and ...
Altuntas, Serkan, Bozkus, Zeki, Fraguela, Basilio B.   +2 more
openaire   +4 more sources

A real-time proximity querying algorithm for haptic-based molecular docking [PDF]

, 2014
Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs.
Bayazit, Berman, Brooks, Brooks Jr, Chen, Daunay, Davies, Delano, Eisenstein, Ferrin, Férey, Férey, Georgios Iakovou, Hou, Humphrey, Jackins, Krenek, Lai-Yuen, Leach, Lee, Lin, Moitessier, Nagata, Otaduy, Pattabiraman, Pettersen, Rizzo, Salisbury, Sauer, Sayle, Schmid, Schneidman-Duhovny, Schuttelkopf, Sourina, Stephen Laycock, Steven Hayward, Stocks, Stocks, Stone, Subasi, Teschner, Weiner, Wollacott, Yuriev, Zonta   +44 more
core   +1 more source

Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products

Marine Drugs, 2021
Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo, Ai Zhong, Qu Wang, Tongyu Zheng   +3 more
doaj   +1 more source

SUR1 Receptor Interaction with Hesperidin and Linarin Predicts Possible Mechanisms of Action of Valeriana officinalis in Parkinson. [PDF]

, 2016
Parkinson's disease (PD) is one of the most common neurodegenerative disorders. A theoretical approach of our previous experiments reporting the cytoprotective effects of the Valeriana officinalis compounds extract for PD is suggested.
Andrade, Bruno, Barreto, George E., Capani, Francisco, Galembeck, Eduardo, Giraldez Alvarez, Lisandro Diego, Gôes Neto, Aristóteles, Santos, Gesivaldo, Ávila Rodriguez, Marco   +7 more
core   +4 more sources

Molecular modeling to study dendrimers for biomedical applications [PDF]

, 2014
© 2014 by the authors; licensee MDPI; Basel; Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/).
Buhleier, Carbone, Florida, Helena Florindo, Hess, Klajnert, Liana Silva, Mire Zloh, Nuno Martinho, Radhika, Shaunak, Shcharbin, Steve Brocchini, Teresa Barata, Tomalia, Šebestík   +15 more
core   +4 more sources

Recent Advances in the Application of Molecular Simulation in Research on Cyclodextrin Inclusion [PDF]

Shipin Kexue, 2023
Cyclodextrin (CD) can form inclusion complexes with the guest molecule through supramolecular interaction, preserving or even enhancing the properties of the guest molecule. Molecular simulation is an important research tool to explore the interaction of
HUANG Juan, LI Taoting, YU Haiyan, CHEN Chen, YUAN Haibin, TIAN Huaixiang
doaj   +1 more source

Structural investigation of nucleophosmin interaction with the tumor suppressor Fbw7γ [PDF]

, 2017
Nucleophosmin (NPM1) is a multifunctional nucleolar protein implicated in ribogenesis, centrosome duplication, cell cycle control, regulation of DNA repair and apoptotic response to stress stimuli.
Chiarella, S, Di Matteo, A, Di Natale, C, Federici, L., Franceschini, M, Grottesi, A, Marasco, D, Paiardini, A, Rocchio, S, Travaglini-Allocatelli, C, Vitagliano, L   +10 more
core   +1 more source