Results 11 to 20 of about 77,593 (305)

Molecular docking and simulation of Zika virus NS3 helicase [PDF]

BMC Chemistry, 2019
The Zika virus (ZIKV) has gained attention for the last few years due to the congenital microcephaly and Guillain–Barre Syndrome that resulted in humans. The non-structural protein-3 (NS3) helicase of ZIKV play an important role in viral RNA replication.
Syed Lal Badshah, Nasir Ahmad, Ashfaq Ur Rehman, Khalid Khan, Asad Ullah, Abdulrhman Alsayari, Abdullatif Bin Muhsinah, Yahia N. Mabkhot   +7 more
doaj   +3 more sources

Gpu Accelerated Molecular Docking Simulation With Genetic Algorithms [PDF]

, 2016
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 time. The
Bozkuş, Zeki, Fraguela, Basilio B., Altuntaş, Serkan   +2 more
core   +5 more sources

Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity

Journal of Molecular Modeling, 2009
In this work, two different docking programs were used, AutoDock and FlexX, which use different types of scoring functions and searching methods. The docking poses of all quinone compounds studied stayed in the same region in the trypanothione reductase.
SILVA, Alberico Borges Ferreira da, MOLFETTA, Fabio Alberto de, MONTANARI, Carlos Alberto, FREITAS, Renato Ferreira de   +3 more
core   +3 more sources

Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins [PDF]

Bioinformation, 2021
It is of interest to document the molecular docking and dynamic simulations of benzimidazoles with beta-tubulins in the context of anthelmintic activity. We document the compound BI-02 (2-(3,4-dimethyl phenyl)-1H-1,3-benzimidazole (BI-02) with optimal bindig features compared to the standard molecule albendazole (7.0 Kcal/mol) with binding energy -8.50
Rao, Chennu Maruthi Malya Prasada, Naidu, Narapusetty, Priya, Jhansi, Rao, K Poorna Chandra, Ranjith, Kapu, Shobha, Singarapalle, Chowdary, Bodepudi Sudheer, Siddiraju, Sridhar, yadam, Sabitha   +8 more
openaire   +2 more sources

Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis. [PDF]

AMB Express
AbstractThe issue of antibiotic resistance in pathogenic microbes is a global concern. This study was aimed to explore in silico and in vitro analysis of the antibacterial efficacy of different natural ligands against bacterial activity. The ligands included in the study were Propolis Neoflavanoide 1, Carvacrol, Cinnamaldehyde, Thymol, p-benzoquinone ...
Islam S, Hussain EA, Shujaat S, Khan MU, Ali Q, Malook SU, Ali D.   +6 more
europepmc   +4 more sources

Molecular Docking Simulations for Macromolecularly Imprinted Polymers [PDF]

Industrial & Engineering Chemistry Research, 2011
Molecularly imprinted polymers are fully synthetic antibody mimics prepared via the crosslinking of organic monomers in the presence of an analyte. This general procedure is now well developed for small molecule templates; however, attempts to extend the same techniques to the macromolecular regime have achieved limited success to date.
David R, Kryscio, Yue, Shi, Pengyu, Ren, Nicholas A, Peppas   +3 more
openaire   +2 more sources

Interaction of β-Lactoglobulin with Resveratrol : Molecular Docking and Molecular Dynamics Simulation Studies

Chemical and Biochemical Engineering Quarterly, 2013
International audienceIn this work, the interaction of trans-resveratrol, as a natural polyphenolic compound, and Bovine β-lactoglobulin (BLG), was studied using molecular docking and molecular dynamics simulation methods.
Sahihi, Mehdi, Bordbar, Abdol-Khalegh, Yousef, Ghayeb   +2 more
core   +3 more sources

Molecular Docking Study of Caffeic Acid as Acetylcholinesterase Inhibitor

Journal of Food and Pharmaceutical Sciences, 2023
Acetylcholinesterase (AChE) receptor is a receptor that has been widely used as a potential drug target for Alzheimer's disease. Caffeic acid is a phenolic compound that had been experimentally proven to be an inhibitor of AChE.
Stephanus Satria Wira Waskitha, Enade Perdana Istyastono, Florentinus Dika Octa Riswanto   +2 more
doaj   +1 more source

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

Data 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, Sarita Montaño, Esther Orozco   +2 more
doaj   +1 more source

Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation [PDF]

, 2014
Cholinesterase inhibitors (ChE-Is) are the standard for the therapy of AD associated disorders and are the only class of approved drugs by the Food and Drug Administration (FDA).
Kuldeep Uchadia, Uchadia, Kuldeep, Chandrabhan Seniya, Ghulam Jilani Khan, Seniya, Chandrabhan, Khan, Ghulam Jilani   +5 more
core   +1 more source