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45 results for “Docking”
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Research ArticleOpen accessIn the keywordsMolecular Dynamics Simulation of DENV RNA-Dependent RNA-Polymerase with Potential Inhibitor of Disulfide Cyclic PeptideUsman Sumo Friend Tambunan, Raima Syahidah Noors, Arli Aditya Parikesit et al.Problem statement: Our researches have proposed two ligands of disulfide cyclic polypeptide, which are CDEEC and CDGSC as potential inhibitor of DENV RNA-dependent RNApolymerase by molecular docking. Approach: Methodological approach was conducted to determine the best ligand to act as inhibitor. Molecular docking simulation was conducted without a solvent in which enzyme was made rigid and ligand was left free … …OnLine Journal of Biological Sciences, Vol. 11, Issue 2 · 30 Sep 2011 · 8,441 accessesView PDFCite
Research ArticleOpen accessIn the keywordsIn silico Modeling of α1A-Adrenoceptor: Interaction of its Normal and Mutated Active Sites with Noradrenaline as well as its Agonist and AntagonistRamchandran Vijayan, Naidu Subbarao, Birendra Nath MallickNoradrenaline, like most other neurotransmitters, acts through various adrenoceptor subtypes. The structure and active site of adrenoceptors for the binding of noradrenaline were unknown, however, such information are crucial for understanding the molecular mechanism of action of neurotransmitters, including noradrenaline, in health and disease as well as for drug designing. In this in silico study, we modeled the α1A-adrenoceptor; a … …American Journal of Biochemistry and Biotechnology, Vol. 3, Issue 4 · 31 Dec 2007 · 7,140 accessesView PDFCite
Research ArticleOpen accessIn the abstractComputational Validation of Selected Compounds from the GC-MS Profile of Abies numidica Essential Oil and their Antibacterial EffectsAbdelouahab Dehimat, Boudjellal Fayssal, Salem Dounya et al.This work examined the chemical composition of the Algerian endemic tree Abies numidica (Pinaceae) and investigated the antibacterial potential of three major constituents of its essential oil-Santene, Linalyl acetate, and 2,6-Octadiene-2,6-dimethyl-as reported in previously published GC-MS data. Computational antibacterial screening was carried out by docking the selected compounds onto the bacterial proteins 5Z9N (Staphylococcus aureus) and 3AQC (Micrococcus luteus). Molecular … …Current Research in Bioinformatics, Vol. 10, Issue 1 · 24 Jan 2026 · 2,939 accessesView PDFCite
Research ArticleOpen accessIn the abstractThe Effect of NaCl on the Stability of Ab3 Lipase from Sphingobacterium sp. that Co-Expressed with LEA K Using In silico ApproachIbrahim Muhammad et al.This study explores how sodium chloride (NaCl) influences the binding affinity and stability of the Ab3 lipase-LEA K complex when interacting with olive oil, using molecular docking techniques. The docking simulations, conducted with AutoDock Vina, reveal that the presence of NaCl significantly enhances the binding affinity of the enzyme-substrate complex, increasing it from-6.55 kcal/mol in the absence of salt to-7.81 … …American Journal of Biochemistry and Biotechnology, Vol. 21, Issue 1 · 9 Mar 2025 · 5,599 accessesView PDFCite
Research ArticleOpen accessIn the abstractEnhancement of Geobacillus thermodenitrificans Lipase Activity and Binding Affinity by Acetone Treatment: Kinetic and in silico InvestigationsAmmar Khazaal Kadhim Almansoori, Alyaa Abdulhussein Alsaedi et al.Lipase Geobacillus thermodenitrificans (LipGt) is a thermostable enzyme that has an optimal activity temperature of 65°C. It can tolerate various organic solvents and has an improved activity, especially in the presence of acetone. In this study, in-vitro and in-silico studies were carried out to investigate the effect of acetone in enhancing the kinetic and binding affinity of LipGt. The LipGt … …American Journal of Biochemistry and Biotechnology, Vol. 20, Issue 4 · 10 Oct 2024 · 4,817 accessesView PDFCite
Research ArticleOpen accessIn the abstractSemSimp: A Parametric Method for Evaluating the Semantic Similarity of Digital ResourcesAntonio De Nicola, Anna Formica, Ida Mele, Francesco TaglinoAbioui, H., Idarrou, A., Bouzit, A., & Mammass, D. (2018). Towards a Novel and Generic Approach for OWL Ontology Weighting. Procedia Computer Science, 127, 426–435. https://doi.org/10.1016/j.procs.2018.01.140 Adhikari, A., Dutta, B., Dutta, A., Mondal, D., & Singh, S. (2018). An intrinsic information content-based semantic similarity measure considering the disjoint common subsumers of concepts of an ontology. Journal of the Association for … …Journal of Computer Science, Vol. 20, Issue 8 · 27 May 2024 · 5,773 accessesView PDFCite
Research ArticleOpen accessIn the abstractUPLC-QTOF-MS/MS and Bioinformatics Association Analysis Reveals the Pharmacodynamic Flavonoids in Scutellaria barbata and the Underlying Anti-Colorectal Cancer MechanismYi-Jie Cheng, Xin-Yun Du et al.Colorectal Cancer (CRC) is one of the most common and deadly malignancies worldwide, with no safe and effective drugs. The flavonoid in Scutellaria Barbata D. Don (SB) showed a good therapeutic effect on CRC. However, the pharmacodynamic substances and underlying mechanisms have not been elucidated which limited its development and application. This study aimed to identify the main flavonoid in … …American Journal of Biochemistry and Biotechnology, Vol. 19, Issue 4 · 14 Nov 2023 · 5,398 accessesView PDFCite
Research ArticleOpen accessIn the abstractPotential of Fig Leaf (Ficus carica L.) as Immunomodulatory Agent in vitro and in SilicoAnita Dewi, Fitri Rahmayanti, Haidar Bagir et al.Natural remedies are increasingly being used as alternatives to conventional medicine, and their popularity is growing. The fig plant (Ficus carica L.), which is known to contain secondary metabolites such as alkaloids, flavonoids, phenolics, terpenoids, steroids, and saponins, has the potential to act as an immunomodulator. The purpose of this study was to determine the content of flavonoid compounds based … …OnLine Journal of Biological Sciences, Vol. 23, Issue 1 · 19 Jan 2023 · 6,232 accessesView PDFCite
Research ArticleOpen accessIn the abstractAqueous Extracts of Bay Leaf (Laurus nobilis) and Rosemary (Rosmarinus officinalis) Inhibit Iron-Induced Lipid Peroxidation and Key-Enzymes Implicated in Alzheimer’s Disease in Rat Brain-in VitroAyodeji O. Falade, Goodness I. Omolaiye, Kayode E. Adewole et al.Neurological disorders remain a global health challenge, with Alzheimer’s Disease (AD) as the most famous cause of dementia in old people. Nevertheless, culinary spices and herbs have shown promising potentials in the management of neurological diseases. This study aimed at investigating the neuroprotective property of aqueous extracts of bay leaf (Laurus nobilis) and rosemary (Rosmarinus officinalis) by assessing the antioxidant … …American Journal of Biochemistry and Biotechnology, Vol. 18, Issue 1 · 25 Jan 2022 · 7,955 accessesView PDFCite