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39 results for “Molecular docking”
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Research ArticleOpen accessPhrase in the titleUnveiling the Potential of Dombeya buettneri K.Schum As a Drug Agent: Molecular Docking of Compounds With Enzymes Linked to Diabetes and Neurodegenerative DiseaseEsther Emem Nwanna, Samuel Chima Ugbaja et al.This study investigated the mechanisms of Dombeya buettneri (snowball leafy) extracts on diabetes, hypertension, and neurodegenerative diseases. It compared extracts obtained using steep water (a by-product of corn wet milling) and aqueous water. The extracts were analyzed for total phenol, total flavonoid content, antioxidant activities such as FRAP, ABTS, NO, DPPH, iron-induced lipid peroxidation assay, degradation of deoxyribose (Fenton’s reaction), … …OnLine Journal of Biological Sciences, Vol. 25, Issue 4 · 1 Feb 2026 · 2,025 accessesView PDFCite
Research ArticleOpen accessPhrase in the titleUPLC-Q-Exactive Orbitrap-MS Analysis of Anchusa italica Retz. Flowers: Molecular Docking, Dynamics Modeling, and Pharmacokinetics for Cardiovascular DiseaseLinyang Wang, Yan Chen, Ainiwaer Aikemu, Shuge TianThis study builds on prior UPLC-Q-Exactive Orbit rap-MS analyses of Anchusa italica Retz. Flowers (Airfs) to explore their anti-cardiovascular mechanis·ms and key bioactive markers. UPLC-Q-Exactive Orbitrap-MS identified 30 major compounds, including polyphenols and flavonoids with strong antioxidant activity. The potential active ingredients were then screened using Lipinski's rule of five, and a network pharmacology method was employed to construct an … …American Journal of Biochemistry and Biotechnology, Vol. 21, Issue 2 · 25 Oct 2025 · 2,599 accessesView PDFCite
Research ArticleOpen accessPhrase in the titleThe Effect of Trilobatin on Bovine Serum Albumin: Interaction Mechanism and Molecular DockingYuhan Zhai, Yuqing Zhang, Yaping Li et al.Understanding the transport and distribution of small molecules in vivo is aided by studying their interactions with proteins. As a natural sweetener, trilobatin possesses several biological activities. However, uncertainty surrounds the trilobatin and Bovine Serum Albumin (BSA) interaction mechanism. In this study, the binding types, number of binding sites and binding constants of trilobatin interaction with BSA were studied by … …American Journal of Biochemistry and Biotechnology, Vol. 20, Issue 1 · 29 Mar 2024 · 4,843 accessesView PDFCite
Research ArticleOpen accessPhrase in the titleHighlight of New Phosphodiesterase 10A Inhibitors Using Molecular DockingHalla Belhoula, El Hassen Mokrani, Abderrahmane Bensegueni, Djihane BioudPhosphodiesterase 10A (PDE 10A) is an effective therapeutic approach for treatments of Schizophrenia (SCZ). In order to identify in silico new potent PDE 10A inhibitors, molecular docking approach was used. In this context, the compound S235 was predicted to exhibit a high potential PDE 10A inhibitory activity among 369 compounds tested. The predicted binding energy of this compound was improved … …Current Research in Bioinformatics, Vol. 8, Issue 1 · 27 Feb 2020 · 6,701 accessesView PDFCite
Research ArticleOpen accessPhrase in the titleMolecular Docking of New Active Compounds Towards the Acetylcholinesterase EnzymeLemaoui Tarek, Hammoudi Nour El Houda, Benguerba Yacine, Attoui AyoubMolecular docking is a key instrument in structural molecular biology and computer-assisted drug design. The objective of ligand-protein docking is to expect the main binding mode(s) of a ligand with a protein of known three-dimensional structure. Effective docking methods search high-dimensional spaces effectively and finding a scoring function that correctly ranks candidate dockings (Morris et al., 2008). In this study … …Current Research in Bioinformatics, Vol. 8, Issue 1 · 27 Feb 2020 · 11,404 accessesView PDFCite
Research ArticleOpen accessPhrase in the titleComputer 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 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 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