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45 results for “docking”
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Research ArticleOpen accessEvery word in the titleIdentification of Pharmacological Targets Combining Docking and Molecular Dynamics SimulationsIlizaliturri-Flores Ian, Rosas-Trigueros Jorge Luis, Carrillo-Vazquez Jonathan Pablo et al.Studies that include both experimental data and computational simulations (in silico) have increased in number because the techniques are complementary. In silico methodologies are currently an essential component of drug design; moreover, identification and optimization of the best ligand based on the structures of biomolecules are common scientific challenges. Geometric structural properties of biomolecules explain their behavior and interactions and … …American Journal of Agricultural and Biological Sciences, Vol. 8, Issue 1 · 21 Mar 2013 · 8,128 accessesView PDFCite
Research ArticleOpen accessEvery word in the titleBioactive Compounds Screening from Zingiberaceae Family as Influenza A/Swine Flu Virus Neuraminidase Inhibitor through Docking ApproachUsman Sumo Friend Tambunan, Fadilah, Arli Aditya ParikesitProblem statement: Influenza A/H1N1 is a disease caused by infection of influenza a virus subtype H1N1. It is a major health problem in tropical and subtropical countries. This virus constantly mutates and consequently will be developed into new drug-resistant strains. Approach: In this research, we have conducted docking study to screen bioactive compounds from Zingiberaceae family, which has a role … …OnLine Journal of Biological Sciences, Vol. 10, Issue 4 · 31 Dec 2010 · 8,616 accessesView PDFCite
Research ArticleOpen accessEvery word in the titleComparative Docking Analysis on Natural Compounds Versus a Synthetic Drug as a Therapeutic for Acquired Immuno Deficiency SyndromeSandhya R. Nair, R. Subhashini, B. ThiagarajanProblem statement: Acquired Immune Deficiency Syndrome (AIDS) is one of the worst pandemics affecting and spreading quickly all over the world with a high mortality rate. AIDS has been able to kill so many people due to the unique property of Human Immunodeficiency Virus (HIV) virus. It attacks the immune system of the victim there by not allowing the immune … …Current Research in Medicine, Vol. 1, Issue 2 · 31 Oct 2010 · 7,323 accessesView PDFCite
Research ArticleOpen accessEvery word in the titleDocking and Molecular Dynamics Simulations in Potential Drugs Discovery: An Application to Influenza Virus M2 ProteinMarine E. Bozdaganyan, Philipp S. Orekhov, Nicola L. Bragazzi et al.Molecular docking is a common method for searching new potential drugs. Improvement of the results of docking can be achieved by different ways-one of them is molecular dynamics simulations of protein-ligand complexes. As a model for our research we chose M2 membrane protein from influenza virus. M2 protein is a high selective tetrameric pH-gated proton channel. It was previously shown … …American Journal of Biochemistry and Biotechnology, Vol. 10, Issue 3 · 11 Nov 2014 · 8,669 accessesView PDFCite
Research ArticleOpen accessEvery word in the titleAntimicrobial Effects of 1-Monocaprylin and 1-Monocaproin Through in vitro Growth Inhibition and Molecular Docking StudiesPalaniappan Maheswari, Kasthuri Revathi1-monocaproin and 1-monocaprylin synthesized through a novel process by the chemical reaction of glycidol and their respective fatty acids with copper acetate as the catalyst possessed the amphiphilic property. 1- monoacyl glycerols synthesized were found to exhibit antibacterial, antifungal, anti parasitic and antiviral properties. 1-monocaproin and 1-monocaprylin were able to show their antibacterial effect by inhibiting the growth of the … …American Journal of Biochemistry and Biotechnology, Vol. 13, Issue 3 · 19 Aug 2017 · 7,970 accessesView PDFCite
Research ArticleOpen accessIn the keywordsIn Vitro and in Silico Evaluation of Bioactive Compounds from Usnea longissima Ach. as Antimicrobial AgentsOky Kusuma Atni, Erman Munir, Nursahara Pasaribu et al.Lichens, formed from symbiotic association between of fungi with phototrophic organisms, generate a variety of bioactive chemicals having medicinal potential. This research aimed to examine the antibacterial characteristics of Usnea longissima Ach. using both in vitro and in silico methodologies. The effectiveness of lichen methanol extracts against different diseases was evaluated using the disc diffusion technique. Pathogens included gram-positive, gram-negative, … …OnLine Journal of Biological Sciences, Vol. 25, Issue 4 · 10 Feb 2026 · 1,721 accessesView PDFCite
Research ArticleOpen accessIn the keywordsMolecular Characterization and in Silico Analysis of Phytochemical Compounds from Plants with Immunomodulatory PotentialHermin Pancasakti Kusumaningrum, Rejeki Siti Ferniah, Siti Nur Jannah et al.The immune system works to protect the body against foreign antigens from microorganisms and abnormal cells. The use of herbal plants as immunomodulators are used to prevent disease attacks. TNFα and interleukin-6 are pro-inflammatory immune systems that cause disease in uncontrolled synthesis. Herbal plants as inhibitors of TNFα and interleukin-6 need to be identified molecularly to reduce the occurrence of … …OnLine Journal of Biological Sciences, Vol. 25, Issue 3 · 27 Nov 2025 · 1,954 accessesView PDFCite
Research ArticleOpen accessIn the keywordsIn silico and in vitro Structural Analysis on the Interaction of Calmodulin and Calmodulin-Binding Motif of FKBP35 from Plasmodium knowlesiSazlinawatie Aladin, Cahyo Budiman et al.FK506-binding protein 35 (FKBP35) is a peptidyl-prolyl cis-trans isomerase found in Plasmodium knowlesi, a zoonotic malaria parasite responsible for concerning cases of malaria infection in East Malaysia. This protein contains a segment known as the calmodulin-binding motif (Pk-CBM), which is predicted to facilitate interaction with calmodulin from P. knowlesi (Pk-CaM). Although this interaction is considered promising for future antimalarial drug … …OnLine Journal of Biological Sciences, Vol. 25, Issue 2 · 10 Mar 2025 · 4,846 accessesView PDFCite
Research ArticleOpen accessIn the keywordsInvestigation of the Contribution of Late Embryogenesis Abundant (LEA) K Peptide in Enhancing the Expression of Lipase from Sphingobacterium sp.: In vitro and in Silico StudiesIbrahim Muhammad et al.Sphingobacterium sp. AB3 lipase is a psychrophilic enzyme with optimal lipolytic activity at pH 7 and 15°C. The cold-adapted properties of the lipase render it suitable for various low-temperature industrial applications such as biodiesel production, detergent formulation, and non-thermal food processing. Recent studies have shown that co-expression of LEA K peptide with AB3 lipase resulted in enhanced protein expression in … …American Journal of Biochemistry and Biotechnology, Vol. 20, Issue 4 · 21 Nov 2024 · 4,569 accessesView PDFCite
Research ArticleOpen accessIn the keywordsVirtual Screening of CPP Conjugated Peptide as QcrB BCC Protein Inhibitors of Mycobacterium tuberculosis BacteriaMuhammad Ihsan Muttaqin, Manaman Huang, Usman Sumo Friend TambunanTuberculosis is a global leading cause of death, just below COVID-19 and ranked above HIV. This disease is caused by a pathogen called Mycobacterium tuberculosis, which spreads easily through the air and is known to remain latent in most people's bodies, about a quarter of the world's population. The current problems with TB also include two main concerns: The official … …OnLine Journal of Biological Sciences, Vol. 24, Issue 3 · 14 Mar 2024 · 5,518 accessesView PDFCite