Results 21 to 30 of about 105,531 (276)

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

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

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

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

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

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

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

Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]

, 2011
The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong, Durrant, Jacob D, Gorfe, Alemayehu A, Li, Jikun, McCammon, J Andrew, Oldfield, Eric, Sankovsky, Anna, Zhu, Wei   +7 more
core   +2 more sources

Modification of -Adenosyl--Homocysteine as Inhibitor of Nonstructural Protein 5 Methyltransferase Dengue Virus Through Molecular Docking and Molecular Dynamics Simulation

Drug Target Insights, 2017
Dengue fever is still a major threat worldwide, approximately threatening two-fifths of the world’s population in tropical and subtropical countries. Nonstructural protein 5 (NS5) methyltransferase enzyme plays a vital role in the process of messenger ...
Usman Sumo Friend Tambunan, Mochammad Arfin Fardiansyah Nasution, Fauziah Azhima, Arli Aditya Parikesit, Erwin Prasetya Toepak, Syarifuddin Idrus, Djati Kerami   +6 more
doaj   +1 more source

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