Browsing by Subject "molecular docking"
Now showing items 1-10 of 16
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Computational investigation of binding mechanism of substituted pyrazinones targeting corticotropin releasing factor-1 receptor deliberated for anti-depressant drug design
(Taylor and Francis, 2019)In spite of various research investigations towards anti-depressant drug discovery program, no one drug has not yet launched last 20 years. Corticotropin-releasing factor-1 (CRF-1) is one of the most validated targets for ... -
Design, synthesis, and biological evaluation of N-[1-(6?-chloropyridazin-3?-yl)-3-(4?-substitutedphenyl)-1H-pyrazole-5-yl]alkanamides as anti-inflammatory agents
(John Wiley and Sons Inc, 2022-01-22)A series of structurally diverse N-[1-(6?-chloropyridazin-3?-yl)-3-(4?-substitutedphenyl)-1H-pyrazole-5-yl]alkanamides 5(a�r) has been designed and synthesized via Aliquat 336 catalyzed amidation of 5-amino-3-aryl-1-(6?- ... -
Flavonoids as promising anticancer agents: an in silico investigation of ADMET, binding affinity by molecular docking and molecular dynamics simulations
(Taylor and Francis Ltd., 2022-09-27)Cancer is one of the most concerning diseases to humankind. Various treatment strategies are being employed for its treatment, out of which use of natural products is an essential one. Flavonoids have proven to be promising ... -
Homology modeling and molecular docking study of biogenic Muga silk nanoparticles as putative drug-binding system
(John Wiley and Sons Inc, 2020-12-22)The recent emergence of natural biopolymers as drug delivery vehicles is attributed to their biodegradability and less systemic toxicity. Muga silk nanoparticles were prepared using microwave radiolysis method and were ... -
Identification of new insulin growth factor receptor-1 (IGF-1R) inhibitors via exploring ATPas kinase domain of IGF-1R through virtual screening
(Birkhauser Boston, 2017)Insulin growth factor receptor-1 is a trans-membrane tyrosine kinase receptor that mediates the polypeptide protein hormone insulin growth factor-1, responsible for normal function and growth of human cells. The overexpression ... -
In silico identification of potential ?-secretase inhibitor of marine-algal origin: an anticancer intervention
(Taylor and Francis Ltd., 2022-12-28)Gamma secretase (GS) activates notch signalling pathway (NSP) by liberating the truncated notch intracellular domain (NICD). The NSP is associated with the cancer development and progression, which makes GS a potential ... -
In Silico Studies of Indole Derivatives as Antibacterial Agents
(Korean Pharmacopuncture Institute, 2023-06-30)Objectives: Molecular docking and QSAR studies of indole derivatives as antibacterial agents. Methods: In this study, we used a multiple linear regressions (MLR) approach to construct a 2D quantitative structure activity ... -
In silico Studies of Plant-Derived Bioactive Compounds of Wedelia Species
(Bentham Science Publishers, 2022-05-19)Background: In India, several types of plants have been researched for the treatment of various ailments. Wedelia species, belonging to the Asteraceae family, is one of the wonder plants that has been utilised in Unani, ... -
In Silico Study of the Structural Disruption of 14?-demethylase Induced by the Binding of Terminalia chebula Constituents
(Bentham Science Publishers, 2023-07-11)Background: Since ancient times, medicinal plants have been in use in medicine and daily life. Objective: To develop new antifungal compounds with low toxicity and high efficacy followed by high bioavailability, the ... -
The medicinal perspective of 2,4-thiazolidinediones based ligands as antimicrobial, antitumor and antidiabetic agents: A review
(John Wiley and Sons Inc, 2022-06-18)2,4-Thiazolidinedione (2,4-TZD), commonly known as glitazone, is a ubiquitous heterocyclic pharmacophore possessing a plethora of pharmacological activities and offering a vast opportunity for structural modification. The ...