AutoDock Vina
VIRTUAL SCREENING OF BETA SECRETASE 1 (BACE1) INHIBITORS IN THE INDONESIAN HERBAL DATABASE AS USING AUTODOCK AND AUTODOCK VINA
... Herbal medicines contain active compounds that can be effective as medications. Indonesia is a tropical country with a wide variety of herbal medicines [7], so the virtual screening in the present study was performed ...
5
Virtual screening for identification of novel potent EGFR inhibitors through Autodock Vina molecular modeling software
... Cancer is a malignant disease and causing the high rate of mortality and morbidity. Current strategies for the treatment include chemotherapy, radiation therapy and surgery. There are various validated targets are ...
8
Molecular Docking Study of Certain Plant Alkaloid Derivatives as Inhibitors of Various Drug Targets of Alzheimer’s Disease
... Alzheimer’s disease is a deadly form of dementia, and can greatly affect the way a person can think and behave. It is the sixth leading cause of death in the US alone. Clusters of Beta-Amyloid (Plaques) and twisted ...
6
Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field
... like Autodock [18] and Autodock Vina [19], do not support multiple ligand inputs, where some other programs output scores to separate files ...
6
GABA AT INHIBITORY ACTIVITY OF BENZOTHIAZOLE – GABA ANALOGS: IN SILICO APPROACH FOR ANTIEPILEPTIC PROFILE
... interaction affinity was obtained from output of AutoDock Vina for best pose analyzed by using PyMol. The binding affinity for the best pose of benzothiazole-GABA analogs were tabulated in Table 1 and were ...
6
Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets
... and AutoDock [31], and knowledge-based potentials, ...instance, AutoDock [31, 34], GOLD [35], Glide [30], rDOCK [36], Surflex-Dock [37], FlexX [38], FRED [39], and DOCK ...these, AutoDock Vina ...
10
Inhibitory effects of the extracts of Ziziphora clinopodioides Lam on mushroom tyrosinase activity
... complexing the two copper ions, present in the rosmarinic acid with human tyrosinase, We then carried out docking site of human tyrosinase with the AutoDock Vina program that can perform algorithm. The ...
7
Docking Studies of Rauwolfia Serpentina Alkaloids as Insulin Receptor Activators
... Insulin binds to insulin receptors that are present on different cells of the body. Insulin mediates the absorption of glucose into the cell. Insulin receptor belongs to the class of tyrosine kinase receptor. The three ...
6
In Silico Screening and Designing Synthesis of Cinchona Alkaloids Derivatives as Potential Anticancer
... using Autodock Vina (The Script In- stitute). Autodock Vina is a well heuristic search algo- rithm which is based on guided differential evolution, which in turn is an algorithm that combines ...
7
Homology modeling and virtual screening approaches to identify potent inhibitors of VEB-1 β-lactamase
... using AutoDock Vina software (version ...the Autodock Tools software [33], polar hydrogen atoms were added to VEB-1 protein, and its non-polar hydrogen atoms were ...the Autodock Vina ...
10
Ligand docking and binding site analysis with pymol and autodock in elimination of lymphatic filariasis
... programs, Autodock (Morris, 1998; Huey et al., 2007) and Autodock vina (Trott and Olsen, ...and autodock tools for the setup of docking ...the autodock suite. The visualize ...
7
Vol 9, No 1 (2020)
... The synthesized compounds were docked against the active site of Thermus thermophilus methionyl-tRNA synthetase using Autodock vina docking tool whose results were expressed in terms of docking scores ...
12
SyntHesis, Molecular Docking and Antimycobacterial Evaluation of Imidazo Quinoline 5 Carboxylic Acid as InHibitors of Mycobacterium Tuberculosis PantotHenate SyntHetase
... The start point for the preparation of the quinoline compounds and its derivatives to be evaluated against TB were malaria drugs, such as quinine, chloroquine, mefloquine, primaquine, and amodiaquine (Figures 1 and 2), ...
8
Allylxanthone Derivatives as Xanthine Oxidase Inhibitors: Synthesis, Biological Evaluation and Molecular Docking Study
... Linux version was used because its algorithm allows full flexibility of small ligands. The best conformers were searched by the Lamarckian genetic algorithm (LGA). During the docking process, a maximum of 100 conformers ...
7
Application of 3D QSAR and Docking Studies in Optimization of Perylene di imides as Anti Cancer Agent
... Docking, we had done docking in AutoDock 4.2 to narrow down the results. From the QSAR and Dock- ing results of G4LDB 9 compounds have been chosen for the study. The target selected for this study was a Telomerase ...
10
Physiological, hyaluronan-selected intracytoplasmic sperm injection for infertility treatment (HABSelect): a parallel, two-group, randomised trial
... Articles Physiological, hyaluronan-selected intracytoplasmic sperm injection for infertility treatment HABSelect: a parallel, two-group, randomised trial David Miller, Susan Pavitt, Vina[r] ...
8
Being an Indonesian feminist in the North
... The three of us come from different histories of engagement with Northern academia. Vina was a PhD student in education doing research on gender in early childhood education in 2009. She is now working as a ...
11
A Computational Approach to Predict the Regulation of Antioxidant Enzyme, Catalase in the Plant Defence Mechanism
... Atomic affinity potentials were pre-calculated to evaluate the energy for each atom in the ligand molecule. During the AutoGrid procedure, the target enzyme was implanted on a three dimensional grid point [40]. The ...
8
Physiological, hyaluronan-selected intracytoplasmic sperm injection for infertility treatment (HABSelect): a parallel, two-group, randomised trial
... Articles Physiological, hyaluronan-selected intracytoplasmic sperm injection for infertility treatment HABSelect: a parallel, two-group, randomised trial David Miller, Susan Pavitt, Vina[r] ...
7
“To Design Novel Lead Molecules for the Enzyme, AChE Associated with Alzheimer’s Disease” by K. Yellamma, S. Nagaraju, K. Peera, K. Praveen, India.
... In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. 1B41 protein was used to dock with lead ...
7