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20 results for “docking studies”
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Research ArticleOpen accessPhrase 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 accessPhrase in the titleModeling and Molecular Docking Studies on Rnase Aspergillus niger and Leishmania donovani Actin: Antileishmanial ActivityRavi Kumar Gundampati, Shraddha Sahu, Kirti Shila Sonkar et al.A.niger Rnase was designed from ACTBIND (PDB ID: 3D3Z). Yeast actin-human gelsolin segment 1 complex (PDB ID: 1YAG) was used as template for L. donovani actin protein for 3D model in Modeller9v8. These models were testified by PROCHECK, ERRAT, WHAT-IF, PROSA2003 and VERIFY-3D. All evidences suggest that the geometric quality of the backbone conformation, energy profile, residue interaction and contact … …American Journal of Biochemistry and Biotechnology, Vol. 9, Issue 3 · 21 Sep 2013 · 7,527 accessesView PDFCite
Research ArticleOpen accessEvery word in the titleHOMOLOGY MODELING AND MOLECULAR DYNAMICS STUDIES OF EC1 DOMAIN OF VE-CADHERIN TO ELUCIDATE DOCKING INTERACTION WITH CADHERIN-DERIVED PEPTIDEVivitri Dewi Prasasty, Usman Sumo Friend Tambunan, Teruna Jaya SiahaanVE-cadherin is a protein in the cadherin family that is found at the adherens junctions of the microvessel endothelial cells of the Blood-Brain Barrier (BBB). It is recognized as the homotypic cell adhesion molecules and there is limited structural information on how VE-cadherins mediate cell-cell adhesion. It has been shown that the EC1 domain of cadherins is important for the … …OnLine Journal of Biological Sciences, Vol. 14, Issue 2 · 25 Jun 2014 · 7,530 accessesView PDFCite
Research ArticleOpen accessIn the keywordsComputer Aid Screening for Potential Antimalarial Choroquinone Compounds as Covid 19 Utilizing Computational Calculations and Molecular Docking StudyAsmaa Aboelnaga, Asmaa M. Fahim, Taghreed H. EL-SayedClick reaction of 4,7-dichloroquinoline (1) with thiosemicarbazide (2) to afford the corresponding 2-(7-chloroquinolin-4-yl)thiosemicarbazide (3) utilized ultrasonic irradiation which can cyclized easily with ethylacetoacetate to give the 3-(7-chloroquinolin-4-ylamino)-tetrahydro-6-methyl-2-thioxopyrimidin-4(1H)-one (4) via nucleophilic substitution reaction. The synthesized compounds was examined in vitro antimalarial activity with IC50 = 11.92, 25.37 μg/mL against chloroquinone drug. Furthermore, the theoretical investigation of most active compounds CQT and … …OnLine Journal of Biological Sciences, Vol. 20, Issue 4 · 30 Nov 2020 · 6,568 accessesView PDFCite
Research ArticleOpen accessIn the keywordsIdentification 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 Silico, In Vitro and In Vivo Assessment of Safety and Anti-inflammatory Activity of CurcuminM. Venkata, R. Sripathy, D. Anjana et al.Problem statement: Curcumin the active component of turmeric is known for its wide biological actions. Extensive studies on curcumin highlighted its anti-inflammatory, anti-oxidant, anti-microbial, anti-carcinogenic and anti-coagulant activity. The anti-inflammatory activities of curcumin have been demonstrated both in vitro and in vivo. Though curcumin and its anti-inflammatory properties are well documented, the exact mechanism of action and effective in vivo … …American Journal of Infectious Diseases, Vol. 8, Issue 1 · 23 Feb 2012 · 8,999 accessesView PDFCite
Research ArticleOpen accessIn the abstractIn 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 abstractMolecular 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 abstractIn 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 abstractInvestigation 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