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39 results for “molecular 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 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 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
Research ArticleOpen accessIn the keywordsMechanism Analysis of Artemisinin and Artesunate as Lung Cancer Therapy Agents Through in Silico MethodDidik Harmoko, Vivitri Dewi Prasasty, Adi YulandiSeveral in vitro studies have focused on the ability of artemisinin and its derivatives to suppress lung cancer cells, but there are still many biological processes and mechanisms, such as the interactions between the active compounds (ligands) and receptors that are not well understood and require further research. Drug targeting for lung cancer will be more precise and the inhibition … …OnLine Journal of Biological Sciences, Vol. 24, Issue 3 · 15 Feb 2024 · 6,144 accessesView PDFCite
Research ArticleOpen accessIn the keywordsIn Silico Cholinesterase and Monoamine Oxidase Inhibitory Activities of Perillaldehyde and D-Limonene, Main Compounds of Essential Oil of Algerian Ammodaucus leucotrichusNesrine Sadaoui-Smadhi, Souad Khemili-Talbi, Wadood Abdul et al.In a continuation of our previous work for the exploration of novel enzyme inhibitors, molecular modeling was used to inspect the binding mode of perillaldehyde and D-limonene, the major compounds of essential oil of Algerian Ammodaucus leucotrichus into the active site pocket of cholinesterase (AChE and BuChE) and Monoamine Oxidase (MAO). The molecular docking was carried out using Molecular Operating … …Current Research in Bioinformatics, Vol. 8, Issue 1 · 28 Feb 2020 · 7,313 accessesView PDFCite
Research ArticleOpen accessIn the keywordsSynthesis, Ant Proliferative Activity and Docking Study of New Quercetin Derivatives against MDA-MB231 Breast Cancer Cell LinesReham Adnan Al-Anssari, Rita S. Elias, Shaker A.N. AljadaanMDA-MB231 is a very aggressive and invasive triple negative breast cancer, which present with limited treatment options. Unlike other breast cancer types, it is characterized by absence of hormonal receptors of estrogen, progesterone as well as human epidermal growth factor receptor 2, rendering it unsuitable for hormonal therapy and a perfect candidate for chemotherapy. Quercetin is a common natural flavonoid … …American Journal of Applied Sciences, Vol. 16, Issue 5 · 26 Jun 2019 · 8,790 accessesView PDFCite
Research ArticleOpen accessIn the keywordsDesigning of Disulfide Cyclic Peptide for Inhibiting Polymerase A and B1 (PAC-PB1N) in H1N1 Virus using Molecular Simulation ApproachUsman Sumo Friend Tambunan, Mochammad Arfin Fardiansyah Nasution, Arli Aditya Parikesit et al.The drug resistance A/H1N1 flu virus is emerging rapidly. Therefore, looking for potential therapy is very important. PB2, PB and PA are subunits of viral RNA-dependent RNA polymerase (RdRp). They play an important role in viral replication. The PA and PB1 binding sites can be considered as potential targets for the development of new influenza drugs. The peptide inhibitors can … …OnLine Journal of Biological Sciences, Vol. 16, Issue 3 · 24 Aug 2016 · 7,310 accessesView PDFCite
Research ArticleOpen accessIn the keywordsIn-silico Rational Protein Engineering and Design Approach to Improve Thermostability of a Haloalkane Dehalogenase EnzymeRaghunath Satpathy, V. Badireenath Konkimalla, Jagnyeswar RathaThermostability of enzymes is a major prerequisite for use in industrial enzymology. There are as such no simple general principles for achieving thermostability in case of enzymes as many factors are required to fulfil for different enzymes. The present study describes computational methods to design thermostable haloalkane dehalogenase enzyme using the crystal structure available Protein Data Bank (PDB ID: 1EDE). … …Current Research in Bioinformatics, Vol. 4, Issue 2 · 13 Oct 2015 · 8,279 accessesView PDFCite