Chemo-and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review

AA Lagunin, RK Goel, DY Gawande, P Pahwa… - Natural product …, 2014 - pubs.rsc.org
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 …

Quantitative structure–activity relationship (QSAR) studies as strategic approach in drug discovery

HM Patel, MN Noolvi, P Sharma, V Jaiswal… - Medicinal chemistry …, 2014 - Springer
Drug design is a process which is driven by technological breakthroughs implying advanced
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

DK Yadav, S Kumar, Saloni, S Misra, L Yadav, M Teli… - Scientific reports, 2018 - nature.com
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 …

Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay

C Jang, DK Yadav, L Subedi, R Venkatesan… - Scientific reports, 2018 - nature.com
In this study, pharmacophore based 3D QSAR models for human acetylcholinesterase
(AChE) inhibitors were generated, with good significance, statistical values (r2training …

Bioinformatics opportunities for identification and study of medicinal plants

V Sharma, IN Sarkar - Briefings in bioinformatics, 2013 - academic.oup.com
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 …

Computer-aided drug design in epigenetics

W Lu, R Zhang, H Jiang, H Zhang, C Luo - Frontiers in chemistry, 2018 - frontiersin.org
Epigenetic dysfunction has been widely implicated in several diseases especially cancers
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

DK Yadav, S Kumar, Saloni, H Singh… - Drug Design …, 2017 - Taylor & Francis
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 …

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 …

QSAR and docking studies on xanthone derivatives for anticancer activity targeting DNA topoisomerase IIα

S Alam, F Khan - Drug Design, Development and Therapy, 2014 - Taylor & Francis
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 …

New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage

DK Yadav, R Rai, N Kumar, S Singh, S Misra… - Scientific reports, 2016 - nature.com
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 …