Results 91 to 100 of about 449,170 (361)

CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents

open access: yesIndonesian Journal of Chemistry, 2020
Malaria is a disease that commonly infects humans in many tropical areas. This disease becomes a serious problem because of the high resistance of Plasmodium parasite against the well-established antimalarial agents, such as Artemisinin.
Isman Kurniawan   +2 more
doaj   +1 more source

Quinoline- and Isoindoline-Integrated Polycyclic Compounds as Antioxidant, and Antidiabetic Agents Targeting the Dual Inhibition of α-Glycosidase and α-Amylase Enzymes

open access: yesPharmaceuticals, 2023
Novel analogs of quinoline and isoindoline containing various heterocycles, such as tetrazole, triazole, pyrazole, and pyridine, were synthesized and characterized using FT-IR, NMR, and mass spectroscopy, and their antioxidant and antidiabetic activities
Mohammed Al-Ghorbani   +3 more
doaj   +1 more source

RosettaBackrub--a web server for flexible backbone protein structure modeling and design. [PDF]

open access: yes, 2010
The RosettaBackrub server (http://kortemmelab.ucsf.edu/backrub) implements the Backrub method, derived from observations of alternative conformations in high-resolution protein crystal structures, for flexible backbone protein modeling.
Friedland, Gregory F   +4 more
core   +2 more sources

An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation [PDF]

open access: yesJournal of Molecular Modeling, 2018
Paracetamol is a relatively safe analgesia/antipyretic drug without the risks of addiction, dependence, tolerance, and withdrawal when used alone. However, when administrated in an opioid/paracetamol combination product, which often contains a large quantity of paracetamol, it can be potentially dangerous due to the risk of hepatotoxicity.
Zhiwei Feng   +6 more
openaire   +3 more sources

Controlled Aggregation of Pyrene‐Based Supramolecular Nanostructures for Light‐Driven Switchable H2 or H2O2 Production

open access: yesAdvanced Functional Materials, EarlyView.
This work reports the self‐assembly of a pyrene derivative into two distinct nanostructures and their application in visible‐light photocatalysis. The two nanostructures exhibit completely different yet complementary photocatalytic activities, promoting either H2 or H2O2 evolution.
Marianna Barbieri   +6 more
wiley   +1 more source

The Study of Molecular Docking and Molecular Dynamics Simulation Chemical Compound of Pycnarrhena cauliflora Diels. as Proapoptosis in Cervical Cancer

open access: yesISCC (Indonesian Journal of Cancer Chemoprevention)
Cervical cancer is one of the most common cancers among women worldwide and in Indonesia. B-cell lymphoma 2 (Bcl-2) can play a role in causing cancer by inhibiting apoptosis. The purpose of this study was to analyze the chemical compound of the sengkubak
Anggun Qurrota Aini   +3 more
doaj   +1 more source

Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis

open access: yesMolecules, 2022
Punicalagin is the most bioactive pomegranate polyphenol with high antioxidant and free-radical scavenging activity and can potentially cure different ailments related to the cardiovascular system.
R. Karwasra   +6 more
semanticscholar   +1 more source

Biomaterial Strategies for Targeted Intracellular Delivery to Phagocytes

open access: yesAdvanced Functional Materials, EarlyView.
Phagocytes are essential to a functional immune system, and their behavior defines disease outcomes. Engineered particles offer a strategic opportunity to target phagocytes, harnessing inflammatory modulation in disease. By tuning features like size, shape, and surface, these systems can modulate immune responses and improve targeted treatment for a ...
Kaitlyn E. Woodworth   +2 more
wiley   +1 more source

Host‐Guest Inclusion Chemistry From Supramolecular Architecture Enabling Anti‐Biofouling Surfaces for Oesophagus Stents

open access: yesAdvanced Functional Materials, EarlyView.
A slippery coating with exceptional anti‐biofouling performance is developed using biocompatible materials for oesophagus stents. Host‐guest inclusion complex formation capabilities of FDA‐approved supramolecules, cyclodextrins are exploited, which significantly enhances the stability of the surface.
Jianhui Zhang   +7 more
wiley   +1 more source

Data on docking and dynamics simulation of Entamoeba histolytica EhADH (an ALIX protein) and lysobisphosphatidic acid

open access: yesData in Brief, 2016
Entamoeba histolytica is the protozoan agent responsible for human amoebiasis. Trophozoites are highly phagocytic cells and the lysobisphosphatidic acid (LBPA) is involved in endocytosis.
Silvia Castellanos-Castro   +2 more
doaj  

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