Identification of Inhibitors against Metastasis Protein "Survivin :" In silico Discovery Using Virtual Screening and Molecular Docking Studies

Pharmacognosy Magazine
Swechha Mishra, Sangeeta Singh

Abstract

In experimental therapy of cancer, survivin is considered to be one of the well-established targets. Studies have found that it is overexpression in most of the human tumors, but it is rarely found in normal tissues. It is having varied structural and functional role. It controls cell division and cellular stress response and also regulates metastasis and migration of cancerous cells. It has also been recognized as a biomarker which makes it unconventional drug target. In spite of being one of the centrally active components in metastasis and invasion, their clinical use is minimal. To increase the therapeutic efficiency of cancer and its various stages, it is important to survey novel reagents targeting the pathways and mechanism involving survivin. The aim of this study was to identify novel survivin inhibitor candidates using in silico screening. In this course of work, virtual screening on a dataset of natural compounds retrieved from ZINC and other libraries were performed. Comparative analysis of the protein was done by studying the binding affinity of inhibitors that are already available. The best interacting complex was set for molecular dynamics simulation for 25 ns to validate the stability of system. These molecules...Continue Reading

Methods Mentioned

BETA
X-ray

Software Mentioned

OSIRIS Property Explorer
Schrödinger
OSIRIS
Maestro
GLIDE

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