Volume 5 (2023)
Volume 4 (2022)
Volume 3 (2021)
Volume 2 (2020)
Volume 1 (2019)
Keywords = molecular docking
Number of Articles: 12
The potential of 12 flavonoid compounds as alzheimer's inhibitors through an in silico approach
Articles in Press, Accepted Manuscript, Available Online from 10 November 2023
Abstract
Neurodegenerative disorders (NDD) are age-related condition characterized by a progressive decline in brain functions. This condition has influenced more than 8% of the adult population ... Read MoreEvaluation of the antiproliferative activity and molecular docking of selected branched fatty acids
Articles in Press, Accepted Manuscript, Available Online from 09 April 2024
Abstract
This study intends to investigate the potential use of mmBCFA, which includes 10 MTD, 12 MTD, 13 MTD, and 14 MTD, as a treatment option for cancer. This is due to the close correlation ... Read MoreNatural compounds as strong SARS-CoV-2 main protease inhibitors: computer-based study
Volume 5, Issue 10 , October 2023, , Pages 969-986
Abstract
This study used computational methods (Molecular docking and MD simulations) to investigate the antiviral potency of natural compounds of propolis against the COVID-19 3-chemotrypsin-like ... Read MoreIn silico study of chalcones having novel zinc binding group (3-propoxy-1, 2-diol) for histone deacetylase inhibitory effect
Volume 5, Issue 9 , September 2023, , Pages 812-831
Abstract
To conduct an analysis of the recently synthesized chalcone derivatives (A7-A17), the spectroscopic methods of FTIR, 1H-NMR, 13C-NMR, and Elemental analysis were used. An MTT test was ... Read MoreSynthesis, in silico ADMET, docking, antioxidant, antibacterial and antifungal evaluations of some pyrimidine derivatives
Volume 5, Issue 3 , March 2023, , Pages 216-227
Abstract
1,2,3,4-Tetrahydro-pyrimidine-5-carbonitrile derivatives were synthesized (compounds 1a-d) by the Biginelli reaction of substituted aromatic aldehydes, cyano-ethyl acetate, and urea/thiourea ... Read MoreMolecular docking and three-dimensional quantitative structure-activity relationship studies on 5-HT6 receptor inhibitors and design of new compounds
Volume 5, Issue 2 , February 2023, , Pages 154-172
Abstract
CoMFA and CoMSIA methods were used to perform 3D quantitative structure-activity relationship (3D-QSAR) evaluation and molecular docking, of 5-HT6 receptor inhibitors. The CoMFA model ... Read MoreHoney and royal jelly natural products as possible antiviral nominations to combat SARS-CoV-2 main protease
Volume 4, Issue 6 , June 2022, , Pages 567-579
Abstract
The new type of coronavirus called Severe Acute Respiratory Corona Virus-2 (SARS-CoV-2) has spread over the globe, left the world in lockdown, and taken more lives globally. Hence, ... Read MoreA computational study at blocking probability of the SARS-CoV-2 spike protein through the binding of cellular receptors
Volume 3, Issue 6 , June 2021, , Pages 369-382
Abstract
In this paper, the SARS-CoV-2 spike encoding gene sequences were analyzed to find the structural homology of S proteins. The S protein of SARS-CoV-2 was obtained from homology modeling ... Read MoreIn silico study of the active components (17α-ethinyl estradiol and segesterone acetate) of annovera as a novel vaginal contraceptive system by docking of their binding to estrogen and progesterone receptors
Volume 2, Issue 2 , February 2020, , Pages 234-246
Abstract
The main purpose of the present research article is the docking analysis of active substances of annovera (segesterone acetate and ethinyl estradiol) with progesterone and estrogen ... Read MoreMolecular docking and druggability studies of terpenoid-derived metabolites from marine sponges as IL-17A inhibitors
Volume 1, Issue 5 , September and October 2019, , Pages 419-432
Abstract
In this study, physicochemical properties of 49 compounds extracted from anti-inflammatory sponge species with the aim of ADMET test and Lipinski rule of five have been determined. ... Read MoreModeling and interactions analysis of the novel antagonist agent flibanserin with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor as a HSDD treatment in premenopausal women
Volume 1, Issue 3 , May and June 2019, , Pages 290-300
Abstract
Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and ... Read MoreSynthesis and molecular docking of novel N-((2-chloroquinolin-3-yl) methylene)-4-methylbenzenamine derivatives as anti-HIV-1 reverse transcriptase inhibitors
Volume 1, Issue 2 , March and April 2019, , Pages 125-133