Chemo-and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review
Covering: up to 2014 In silico approaches have been widely recognised to be useful for drug
discovery. Here, we consider the significance of available databases of medicinal plants and …
discovery. Here, we consider the significance of available databases of medicinal plants and …
Quantitative structure–activity relationship (QSAR) studies as strategic approach in drug discovery
Drug design is a process which is driven by technological breakthroughs implying advanced
experimental and computational methods. Nowadays, the techniques or the drug design …
experimental and computational methods. Nowadays, the techniques or the drug design …
Molecular insights into the interaction of RONS and Thieno [3, 2-c] pyran analogs with SIRT6/COX-2: A molecular dynamics study
SIRT6 and COX-2 are oncogenes target that promote the expression of proinflammatory and
pro-survival proteins through a signaling pathway, which leads to increased survival and …
pro-survival proteins through a signaling pathway, which leads to increased survival and …
Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay
In this study, pharmacophore based 3D QSAR models for human acetylcholinesterase
(AChE) inhibitors were generated, with good significance, statistical values (r2training …
(AChE) inhibitors were generated, with good significance, statistical values (r2training …
Bioinformatics opportunities for identification and study of medicinal plants
Plants have been used as a source of medicine since historic times and several
commercially important drugs are of plant-based origin. The traditional approach towards …
commercially important drugs are of plant-based origin. The traditional approach towards …
Computer-aided drug design in epigenetics
Epigenetic dysfunction has been widely implicated in several diseases especially cancers
thus highlights the therapeutic potential for chemical interventions in this field. With rapid …
thus highlights the therapeutic potential for chemical interventions in this field. With rapid …
Molecular docking, QSAR and ADMET studies of withanolide analogs against breast cancer
Withanolides are a group of pharmacologically active compounds present in most prodigal
amounts in roots and leaves of Withania somnifera (Indian ginseng), one of the most …
amounts in roots and leaves of Withania somnifera (Indian ginseng), one of the most …
Molecular docking and ADME studies of natural compounds of Agarwood oil for topical anti-inflammatory activity
DK Yadav, V Mudgal, J Agrawal… - … computer-aided drug …, 2013 - ingentaconnect.com
Aquilaria agallocha Roxb. family, Thymelaeaceae, is an evergreen plant of South-East Asia,
commonly described as aloe wood or agarwood. Traditionally, the bark, root and heartwood …
commonly described as aloe wood or agarwood. Traditionally, the bark, root and heartwood …
QSAR and docking studies on xanthone derivatives for anticancer activity targeting DNA topoisomerase IIα
Due to the high mortality rate in India, the identification of novel molecules is important in the
development of novel and potent anticancer drugs. Xanthones are natural constituents of …
development of novel and potent anticancer drugs. Xanthones are natural constituents of …
New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage
The anti-cancer activity of the benzo [h] quinolines was evaluated on cultured human skin
cancer (G361), lung cancer (H460), breast cancer (MCF7) and colon cancer (HCT116) cell …
cancer (G361), lung cancer (H460), breast cancer (MCF7) and colon cancer (HCT116) cell …