Volume 17, Issue 39, January - June, 2023

In silico screening and molecular docking of spiroindimicin A-H targeting Insulin Growth Factor 1 Receptor (IGF-1R) for cancer treatment

Thet Htwe Aung^1♦, Chandan Shivamallu², Shiva Prasad Kollur³

¹Marine Science Department, Mawlamyine University, Mawlamyine, Myanmar
²Department of Biotechnology and Bioinformatics, School of Life Science, Mysore, India
³Department of Chemistry, School of Physical Sciences, Mysuru, India

^♦Corresponding author
Marine Science Department, Mawlamyine University, Mawlamyine, Myanmar
ORCID: 0000-0002-4612-2789

ABSTRACT

Spirocyclic compounds have the potential to become anticancer drugs, hence it is anticipated that spiroindimicin A-H, which has moderate cytotoxicity against numerous cancer cell lines, can be a promising anticancer treatment for drug discovery. Insulin- growth factor 1 receptor (IGF-1R) is currently one of the most desired targets for cancer treatments. The aim of this work is to identify spiroindimicin A-H as potential lead compounds for the development of anticancer medicines using in silico research. Spiroindimicin A-H were docked against IGF-1R using the mcule (one-click docking server) and ligPlot+ software. SwissADME, Molinspiration and ProTox II computational tools were used to predict their physicochemical, pharmacokinetic, bioactive and toxicity properties. In this work, spiroindimicin C had the highest affinity score out of all the compounds, which all displayed high affinity, with a binding energy of 9.1 kcal/mol via three hydrogen bonds (GLN24C, LYS50C and ASP165C). Although all spiroindimicin A-H adhered to the (Rule of five) Ro5 filter, they might have low bioavailability and undesirable pharmacokinetic consequences.

Keywords: Spiroindimicin, docking, IGF1R, ADME, cancer treatment

Drug Discovery, 2023, 17(39), e20dd1923

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DOI: https://doi.org/10.54905/disssi.v17i39.e20dd1923

Published: 07 May 2023