computational exploration for lead compounds that can reverse the nuclear morphology in progeria

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ID: 243448
2017
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Abstract
Progeria is a rare genetic disorder characterized by premature aging that eventually leads to death and is noticed globally. Despite alarming conditions, this disease lacks effective medications; however, the farnesyltransferase inhibitors (FTIs) are a hope in the dark. Therefore, the objective of the present article is to identify new compounds from the databases employing pharmacophore based virtual screening. Utilizing nine training set compounds along with lonafarnib, a common feature pharmacophore was constructed consisting of four features. The validated Hypo1 was subsequently allowed to screen Maybridge, Chembridge, and Asinex databases to retrieve the novel lead candidates, which were then subjected to Lipinski’s rule of 5 and ADMET for drug-like assessment. The obtained 3,372 compounds were forwarded to docking simulations and were manually examined for the key interactions with the crucial residues. Two compounds that have demonstrated a higher dock score than the reference compounds and showed interactions with the crucial residues were subjected to MD simulations and binding free energy calculations to assess the stability of docked conformation and to investigate the binding interactions in detail. Furthermore, this study suggests that the Hits may be more effective against progeria and further the DFT studies were executed to understand their orbital energies.
Reference Key
rampogu2017biomedcomputational Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Shailima Rampogu;Ayoung Baek;Minky Son;Amir Zeb;Chanin Park;Raj Kumar;Gihwan Lee;Donghwan Kim;Yeonuk Choi;Yeongrae Cho;Yohan Park;Seok Ju Park;Keun Woo Lee
Journal spectrochimica acta - part a: molecular and biomolecular spectroscopy
Year 2017
DOI
10.1155/2017/5270940
URL
http://dx.doi.org/10.1155/2017/5270940
Keywords
Medicine

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