نتایج جستجو برای: autodock

تعداد نتایج: 777  

2017
Akansha Saxena Sanjay Mishra

Marine sponges have potential sources for secondary metabolites and are considered as a drug treasure house. In this work, 3D model of Mycothiol-S-conjugate amidase (Mca) was determined by comparative homology modeling program MODELLER based on the crystal structure of 1-D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (MshB) from Mycobacterium tuberculosis as a template. ...

2013
S Banerjee S. Ganguly K. K. Sen

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) have, in addition to the nucleoside reverse transcriptase inhibitors (NRTIs) and protease inhibitors (PIs), gained a definitive place in the treatment of HIV-1 infections. The present work deals with computational ligand docking methodology, AutoDock 4.0, based on Lamarckian genetic algorithm for virtual screens of a compound database of ...

2014
Sergey Shityakov Carola Förster

The blood-brain barrier choline transporter (BBB-ChT) may have utility as a drug delivery vector to the central nervous system (CNS). We therefore initiated molecular docking studies with the AutoDock and AutoDock Vina (ADVina) algorithms to develop predictive models for compound screening and to identify structural features important for binding to this transporter. The binding energy predicti...

2015
Ahmed Jerah Yahya Hobani B Vinod Kumar Anil Bidwai

In silico interaction of curcumin with the enzyme MMP-3 (human stromelysin-1) was studied by molecular docking using AutoDock 4.2 as the docking software application. AutoDock 4.2 software serves as a valid and acceptable docking application to study the interactions of small compounds with proteins. Interactions of curcumin with MMP-3 were compared to those of two known inhibitors of the enzym...

2013
Kumar Prashant Himansu Kumar Chekkara Venkata Satya Siva Prasad

Circadian Rhythmicity is present in the sleeping and breeding patterns of animals, including human beings and also related with brain wave activity, hormone production, cell regeneration and other biological activities. Melatonin is thought to play important roles in regulating circadian rhytmicity of the animals. Arylalkylamine-N-acetyltransferase (AANAT) is an enzyme which is responsible for ...

2012
Jayasree Ganugapati Aashish Baldwa Sarfaraz Lalani

Diabetes mellitus is a metabolic disorder caused due to insulin deficiency. Banana flower is a rich source of flavonoids that exhibit anti diabetic activity. Insulin receptor is a tetramer that belongs to a family of receptor tyrosine kinases. It contains two alpha subunits that form the extracellular domain and two beta subunits that constitute the intracellular tyrosine kinase domain. Insulin...

2014
Diogo Santos-Martins Stefano Forli Maria João Ramos Arthur J. Olson

Zinc is present in a wide variety of proteins and is important in the metabolism of most organisms. Zinc metalloenzymes are therapeutically relevant targets in diseases such as cancer, heart disease, bacterial infection, and Alzheimer's disease. In most cases a drug molecule targeting such enzymes establishes an interaction that coordinates with the zinc ion. Thus, accurate prediction of the in...

Journal: :The journal of physical chemistry. B 2007
Swarna M Patra Turgut Baştug Serdar Kuyucak

The accurate description of protein-ligand binding energies and configurations is an important problem in molecular biology with many applications in medicine and pharmacology. Molecular dynamics (MD) simulations provide the required accuracy but they are too slow for searching binding positions. Conversely, docking methods are much faster but have limited accuracy. An appropriate combination o...

Journal: :Journal of computer-aided molecular design 2013
Reem Al Olaby Hassan M. Azzazy Rodney Harris Brett Chromy Jost Vielmetter Rod Balhorn

Hepatitis C is a global health problem. While many drug companies have active R&D efforts to develop new drugs for treating Hepatitis C virus (HCV), most target the viral enzymes. The HCV glycoprotein E2 has been shown to play an essential role in hepatocyte invasion by binding to CD81 and other cell surface receptors. This paper describes the use of AutoDock to identify ligand binding sites on...

2003
Yoshiharu Hayashi Katsuyoshi Sakaguchi Nao Iwata Masaki Kobayashi

Comparative M olecularInteraction ProfileAnalysis system (CoM IPA) thatutilize virtualdocking study for comprehensive analysis of molecular interactions.The dockingengineuses AutoDock 3.0, which is widely used for docking evaluation of small molecule compound/protein complexes. By using pre-made grid maps for each receptor, the system can evaluate the possibility of these interactions faster.W ...

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