Common SAR Derived from Multiple QSAR Models on Vorinostat Derivatives Targeting HDACs in Tumor Treatment

Praseetha, Sugathan; Yadav, Mukesh; Nayarisseri, Anuraj; Sureshkumar, Sivanpillai

doi:10.2174/1381612822666160621094009

Cited by 5 publications

(2 citation statements)

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“…The unnamed complex structure was retrieved from the established drug docking result. It was cleaned by removing all the ligands, constraints, and cavities except the protein which is eventually imported with the best posed inhibitor and exported as best drug docked file in SDF format (Praseetha et al, 2016a;Praseetha et al, 2016b;Rao et al, 2010). The complex structure was retrieved from the virtual docking result and the procedure was repeated.…”

Section: Drug -Drug Comparative Studymentioning

confidence: 99%

Identification of Potent VEGF Inhibitors for the Clinical Treatment of Glioblastoma, A Virtual Screening Approach

Yadav¹,

Khandelwal²,

Mudgal³

et al. 2019

Asian Pac J Cancer Prev

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Vascular endothelial growth factor (VEGF) expression could be found in all glioblastomas. VEGF takes part in numerous changes including the endothelial cell proliferation, the vasculature of solid tumor: its survival invasion, and migration, chemotaxis of bone marrow-derived progenitor cells, vasodilation and vascular permeability. VEGF inhibition can be a smart therapeutic strategy because it is extremely specific and less toxic than cytotoxic therapy. To establish better inhibition of VEGF than the current inhibitors, present study approach is by molecular docking, virtual screening to illustrate the inhibitor with superior affinity against VEGF to have a cautious pharma profile. To retrieve the best established and high-affinity high affinity molecule, Molegro Virtual Docker software was executed. The high-affinity scoring compounds were subjected to further similarity search to retrieve the drugs with similar properties from pubchem database. The completion of virtual screening reveals that PubChem compound SCHEMBL1250485 (PubChem CID: 66965667) has the highest affinity. The study of the drug-likeness was verified using OSIRIS Property Explorer software which supported the virtual screened result. Further ADMET study and drug comparative study strongly prove the superiority of the new established inhibitor with lesser rerank score and toxicity. Overall, the new inhibitor has higher potential to stop the expression of VEGF in glioblastoma and positively can be further analysed through In vitro studies.

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Section: Drug -Drug Comparative Studymentioning

confidence: 99%

Identification of Potent VEGF Inhibitors for the Clinical Treatment of Glioblastoma, A Virtual Screening Approach

Yadav¹,

Khandelwal²,

Mudgal³

et al. 2019

Asian Pac J Cancer Prev

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show abstract

“…This helps to develop more efficient drug candidates which would essentially help in the curing of the syndrome. The aim of the present investigation is to identify a potential GRB2 inhibitor towards the clinical treatment of Polycystic ovary syndrome (PCOS) using various molecular docking [8][9][10][11][12][13][14][15] and virtual screening approaches [16][17][18][19][20][21][22][23][24][25][26][27][28] .…”

Section: Introductionmentioning

confidence: 99%

An In silico approach for the identification of GRB2 inhibitors for the treatment of Polycystic ovary syndrome (PCOS)

Agarwal¹,

Nayarisseri²

2020

Proceedings of MOL2NET 2020, International Conference on Multidisciplinary Sciences, 6th Edition

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Histone deacetylase 8 (HDAC8) and its inhibitors with selectivity to other isoforms: An overview

Banerjee

Adhikari

Amin

et al. 2019

European Journal of Medicinal Chemistry

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Common SAR Derived from Multiple QSAR Models on Vorinostat Derivatives Targeting HDACs in Tumor Treatment

Abstract: Molecular descriptors derived from 3-D Morse and Radial Distribution Function indices were found to be selective in all the models. These molecular descriptors which encode common SAR among Vorinostat derivatives were evaluated for their potent HDAC inhibition activity.

Cited by 5 publications

References 0 publications

Identification of Potent VEGF Inhibitors for the Clinical Treatment of Glioblastoma, A Virtual Screening Approach

Identification of Potent VEGF Inhibitors for the Clinical Treatment of Glioblastoma, A Virtual Screening Approach

An In silico approach for the identification of GRB2 inhibitors for the treatment of <em>Polycystic ovary syndrome</em> <em>(</em><em>PCOS</em><em>)</em>

Histone deacetylase 8 (HDAC8) and its inhibitors with selectivity to other isoforms: An overview

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