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genetic algorithm of energy minimization of the autodock program  (AUTODOCK GmbH)

 
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    AUTODOCK GmbH genetic algorithm of energy minimization of the autodock program
    Genetic Algorithm Of Energy Minimization Of The Autodock Program, supplied by AUTODOCK GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/genetic+algorithm+program/autodock+s+default+genetic+algorithm/pm39675276-69-21-21
    Average 90 stars, based on 1 article reviews
    genetic algorithm of energy minimization of the autodock program - by Bioz Stars, 2026-11
    90/100 stars

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    Article Title: Pumpkin seed protein as a carrier for Astaxanthin: Molecular characterization of interactions and implications for stability.
    Article Snippet: This study investigated pumpkin seed protein (PSP) as a carrier for astaxanthin (AST).. Interaction mechanisms revealed through fluorescence spectroscopy and molecular docking, showed that hydrogen bonds and Van der Waals forces form the PSP-AST complex.. AST binding altered PSP’s secondary structure, increasing α-helix (7.32 %) and β-sheet (14.49 %) content while reducing β-turn (12.55 %) and random coil (9.26 %) content.

    Article Title: Pharmacognostic Evaluation, Chemical Characterization, and Antibacterial Activity of Bassia indica (Wight) A.J. Scott
    Article Snippet: All compounds were docked within the active pocket of the DNA gyrase subunit B using AutoDock’s default genetic algorithm as the scoring function.

    Article Title: Molecular docking and in silico ADMET evaluation of compounds from Erythrina senegalensis, as potential α-glucosidase and α-amylase inhibitors for the treatment of diabetes mellitus
    Article Snippet: Article Information Received: 27 July 2024 Inhibition of α-amylase and α-glucosidase, responsible for postprandial glucose levels seems to be crucial in the prevention and management of Diabetes Mellitus (DM).. Parts of Erythrina senegalensis DC are used for the management of diabetes as a traditional medicine.. In this study, isolated compounds from this plant exhibiting previous good in vitro activities were docked using Autodock to explore their binding mode on αglucosidase and α-amylase proteins.

    Article Title: Design, Hemisynthesis, Characterization, Molecular Docking, and Dynamics Evaluation of Novel Totarol-1,2,3-Triazole Derivatives as Leishmaniasis and Toxoplasmosis Agents.
    Article Snippet: Tropical parasitic diseases like leishmaniasis pose significant public health challenges, impacting millions of individuals globally.. Current drug treatments for these diseases have notable drawbacks and side effects, underscoring the pressing need for new medications with improved selectivity and reduced toxicity.. Through structural modifications of both natural and synthetic compounds using click chemistry, researchers have been able to produce derivatives showing promising activity against these parasites.

    Article Title: Evaluation of Antiurolithiatic Effects of Moringa oleifera Lam. Leaves Extract: In-vitro , in-silico and in-vivo Approaches
    Article Snippet: Docking analysis was performed with target protein using AutoDock’s default genetic algorithm as the scoring function.

    Article Title: Identification of dimethyl 2,2'-((methylenebis(2-(2H-benzo[d][1,2,3]triazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)-6,1phenylene))bis(oxy))diacetate (TAJ4) as antagonist of NEK-Family: a future for potential drug discovery.
    Article Snippet: The subsequent molecular docking endeavors were executed utilizing AutoDock’s [51] default genetic algorithm as the scoring function [52], with the grid box dimensions meticulously tailored to each targeted protein as discussed earlier [49].

    Article Title: CRISPRi knockdown of mycobacterial tkt gene potentiates the anti-mycobacterial activity of phyto-compounds from selected medicinal plants.
    Article Snippet: All compounds were docked within the active pocket of the receptors using AutoDock’s default genetic algorithm as the scoring function.

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    Article Title: Synthesis, characterization and evaluation of novel isoquinoline analogues as anticancer agents
    Article Snippet: A facile synthetic strategy is reported forthe preparation of divergent 2-(1,2-dihydro-9-methoxy-4-methylbenzo [f]isoquinolin-3(4H)-yl)-N-phenylacetamides (12a-l), 1-(4-(3-trifluoromethyl)-phenyl)piperazin-1-yl)-2-(1,2dihydro-9-methoxy-4-methylbenzo[f]isoquinolin-3-(4H) -yl)ethanones (13a-c)and 1-(2-(1,2-dihydro-9-methoxy4-methyl benzo[f]isoquinolin-3-(4H)-yl)acetyl)indoline-5-carbonitriles (14a-c) in good yield using 1,2,3,4-Tetrahydro-9-methoxy-4-alkyl/arylbenzo [f]isoquinolines (5a-c) as the key intermediate starting from 2-(2-methoxynaphthalen-8-yl)-ethanamine (1) and acid chloride (2a-c).. All the synthesised compounds were purified and characterised by IR, 1H, 13C NMR and Mass spectral data analysis.. The final products 12a-l, 13a-c and 14a-c were screened for preliminary anticancer activity and ADMET assessment.



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