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Fragment Linker Prediction Using the Deep Encoder-Decoder Network for PROTACs Drug Design.
Publication Type: Academic Journal
Source(s): Journal of chemical information and modeling [J Chem Inf Model] 2023 May 22; Vol. 63 (10), pp. 2918-2927. Date of Electronic Publication: 2023 May 07.
Abstract: A drug discovery and development pipeline is a prolonged and complex process that remains challenging for both computational methods and medicinal chemists and has not been able to be resolved using computational methods. Deep learning has been utilize...
Hic Sunt Dracones: Molecular Docking in Uncharted Territories with Structures from AlphaFold2 and RoseTTAfold.
Publication Type: Academic Journal
Source(s): Journal of chemical information and modeling [J Chem Inf Model] 2023 Apr 10; Vol. 63 (7), pp. 2218-2225. Date of Electronic Publication: 2023 Mar 08.
Abstract: AlphaFold2 and RoseTTAfold impress with their high accuracy in protein structure prediction. However, for structure-based virtual screenings, not only the overall structure but especially the binding sites need to be accurately predicted. In this work,...
Spectroscopic analysis, kinetic mechanism, computational docking, and molecular dynamics of active metabolites from the aerial parts of Astragalus membranaceusBunge as tyrosinase inhibitors.
Publication Type: Academic Journal
Source(s): Bioorganic chemistry [Bioorg Chem] 2023 May; Vol. 134, pp. 106464. Date of Electronic Publication: 2023 Mar 12.
Abstract: A new isoflavane derivative (2), a new natural isoflavane (6), four new oleanane-type triterpenoid saponins (23, 25, 28, and 29), and twenty three known secondary metabolites (1, 3-5, 7-22, 24, 26, and 27) were isolated from the aerial parts of Astraga...
Investigation of interaction between dexamethasone/pheniramine and trypsin by fluorescence, UV-vis, CD, and molecular docking.
Publication Type: Academic Journal
Source(s): Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Apr; Vol. 41 (6), pp. 2202-2210. Date of Electronic Publication: 2022 Jan 31.
Abstract: Antihistamines and glucocorticoids are commonly used to treat allergy symptoms and the inflammatory conditions. In present study, the in-vitro binding interactions a glucocortikoid, dexamethasone/an antihistamine, pheniramine with TSN (TSN) secreted fr...
Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3,6,7,8-tetramethoxyflavone.
Publication Type: Academic Journal
Source(s): Journal of molecular modeling [J Mol Model] 2023 Jun 06; Vol. 29 (7), pp. 201. Date of Electronic Publication: 2023 Jun 06.
Abstract: Context: The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR), and the frontier energy level analysis of 5-hydroxy-3,6,7,8-tetramethoxyflavone (5HTMF) were all examined using density functional theory (DFT) m...
In silico prediction of Antifungal compounds from Natural sources towards Lanosterol 14-alpha demethylase (CYP51) using Molecular docking and Molecular dynamic simulation.
Publication Type: Academic Journal
Source(s): Journal of molecular graphics & modelling [J Mol Graph Model] 2023 Jun; Vol. 121, pp. 108435. Date of Electronic Publication: 2023 Feb 16.
Abstract: An increase in the occurrence of fungal infections throughout the world, as well as the rise of novel fungal strains and antifungal resistance to commercially available drugs, suggests that new therapeutic choices for fungal infections are needed. The ...
Site-directed modification of multifunctional lignocellulose-degrading enzymes of straw based on homologous modeling.
Publication Type: Academic Journal
Source(s): World journal of microbiology & biotechnology [World J Microbiol Biotechnol] 2023 May 31; Vol. 39 (8), pp. 214. Date of Electronic Publication: 2023 May 31.
Abstract: Studying the straw lignocellulose strengthening mechanism during simultaneous degradation has important practical significance for improving resource utilization and reducing environmental pollution. In this paper, the degradation ability of four straw...
Translational protein RpsE as an alternative target for novel nucleoside analogues to treat MDR Enterobacter cloacae ATCC 13047: network analysis and molecular dynamics study.
Publication Type: Academic Journal
Source(s): World journal of microbiology & biotechnology [World J Microbiol Biotechnol] 2023 May 08; Vol. 39 (7), pp. 187. Date of Electronic Publication: 2023 May 08.
Abstract: The pathogenic Enterobacter cloacae subsp. cloacae str. ATCC 13047 has contemporarily emerged as a multi-drug resistant strain. To formulate an effective treatment option, alternative therapeutic methods need to be explored. The present study focused o...
In silico evaluation of geroprotective phytochemicals as potential sirtuin 1 interactors.
Publication Type: Academic Journal
Source(s): Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie [Biomed Pharmacother] 2023 May; Vol. 161, pp. 114425. Date of Electronic Publication: 2023 Feb 20.
Abstract: Sirtuin 1 (SIRT1) belongs to the histone deacetylase enzyme family and its activity regulates various signaling networks associated with aging. SIRT1 is widely involved in a large number of biological processes, including senescence, autophagy, inflamm...
Parsing structural fragments of thiazolidin-4-one based α-amylase inhibitors: A combined approach employing in vitro colorimetric screening and GA-MLR based QSAR modelling supported by molecular docking, molecular dynamics simulation and ADMET studies.
Publication Type: Academic Journal
Source(s): Computers in biology and medicine [Comput Biol Med] 2023 May; Vol. 157, pp. 106776. Date of Electronic Publication: 2023 Mar 15.
Abstract: α-Amylase (EC.3.2.1.1) is a ubiquitous digestive endoamylase. The abrupt rise in blood glucose levels due to the hydrolysis of carbohydrates by α-amylase at a faster rate is one of the main reasons for type 2 diabetes. The inhibitors prevent the action...