Significance of Molecular docking study
Molecular docking study, as described in the provided text, is a computational method used to predict how molecules interact. It involves simulating the binding of a drug or other small molecule (ligand) to a target protein or enzyme (receptor). This technique is valuable in drug design, helping to understand binding affinities, identify potential therapeutic effects, and assess the interaction of phytochemicals or other compounds with biological targets. The process can predict how well a substance binds to a receptor, which can inform the development of new treatments.
The below excerpts are indicatory and do represent direct quotations or translations. It is your responsibility to fact check each reference.
Hindu concept of 'Molecular docking study'
In Hinduism, molecular docking study computationally assesses how a drug interacts with a target, like a virus, to treat illness. It investigates phytochemicals and their effects, and identifies potential therapeutic agents, such as thymoquinone, for specific proteins. This method aims to find inhibitors of diseases.
From: Journal of Ayurvedic and Herbal Medicine
(1) This is a method used to identify potential inhibitors of the novel coronavirus, as described in the context of a specific study.[1] (2) This is a research approach used to investigate potential phytochemicals and their effects, as well as the analysis of thymoquinone as a therapeutic agent on a specific protein.[2]
From: Journal of Ayurveda and Integrated Medical Sciences
(1) A molecular docking study is a computational analysis used to assess how well a drug, like Ayush-64, interacts with a target, such as the SARS-CoV-2 virus, to treat Covid-19.[3]
The concept of Molecular docking study in scientific sources
Molecular docking is a computational method predicting how a drug or small molecule binds to a biological target like a protein. It assesses binding affinity, interactions, and potential therapeutic effects, crucial in drug design and understanding molecular interactions. This technique helps in identifying promising drug candidates.
From: Asian Journal of Pharmaceutics
(1) An investigation aimed at uncovering potential interactions between ligands and a target protein.[4] (2) This study was carried out for 38 phytoconstituents of T. procumbens into the active site of 1 RAK 4.[5] (3) A computational approach to predict the binding orientation of a ligand to a protein.[6] (4) This study, followed by in silico pharmacokinetic parameters, could be studied as an effective approach to detect newer DHFR inhibitors.[7] (5) It provides insight into Lopinavir as a potent drug against Coronavirus infection through computational modeling and simulation techniques.[8]
From: International Journal of Pharmacology
(1) This against IL-10, IL-1β and IL-17A also confirmed the inhibitory potential of scutellarin, glycyrrhizic acid, ginsenoside and astragaloside.[9] (2) This type of study was performed in conjunction with the design, synthesis, and biological evaluation of novel quinazoline derivatives as potential antitumor agents.[10] (3) A molecular docking study investigates the binding interactions between potential phytochemicals and the complex of SARS-CoV-2 spike protein and human ACE2.[11] (4) A molecular docking study was performed on G. lutea constituents, including isogentisin, to understand their interaction with the enzyme, with results aligning with experimental findings for compounds like amarogentin.[12]
From: Journal of Public Health in Africa
(1) It is a process conducted using a web-based program for protein-ligand docking, with docking region at the centre of the co-crystallized ligand binding site.[13] (2) This study can be justified the possible relations between each compounds, i.e. native ligand and 3 MPCA, with amino acid residues in each protein receptor.[14]
From: The Malaysian Journal of Medical Sciences
(1) An analysis method to evaluate the binding interactions of Gallic Acid (GA) with pre-apoptotic factors such as BIM, BAK, and BAD.[15]
From: International Journal of Environmental Research and Public Health (MDPI)
(1) The designed vaccine construct was subjected to this with immune cell receptors, which predicted that the designed vaccine has the ability to interact with said immune cell receptors.[16] (2) A computational technique used to understand the binding mechanism of DHFR inhibitors with quinazoline series compounds.[17]
From: International Journal of Pharmacology
(1) A molecular docking study was employed to explore the interaction between curcumin and NAT2, investigating how curcumin binds to the enzyme's active site.[18]