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Structure-Based In Silico Investigation of Agonists for Proteins Involved in Breast Cancer

Authors :
Arpita Roy
Ashutosh Anand
Saksham Garg
Mohd Shahnawaz Khan
Sidharth Bhasin
Muhammad Nadeem Asghar
Talha Bin Emran
Source :
Evidence-based Complementary and Alternative Medicine : eCAM, Evidence-Based Complementary and Alternative Medicine, Vol 2022 (2022)
Publication Year :
2022
Publisher :
Hindawi Limited, 2022.

Abstract

Cancer is recognized as one of the main causes of mortality worldwide by the World Health Organization. The high cost of currently available cancer therapy and certain limitations of current treatment make it necessary to search for novel, cost-effective, and efficient methods of cancer treatment. Therefore, in the current investigation, sixty-two compounds from five medicinal plants (Tinospora cordifolia, Ocimum tenuiflorum, Podophyllum hexandrum, Andrographis paniculata, and Beta vulgaris) and two proteins that are associated with breast cancer, i.e., HER4/ErbB4 kinase and ERα were selected. Selected compounds were screened using Lipinski’s rule, which resulted in eighteen molecules being ruled out. The remaining forty-four compounds were then taken forward for docking studies followed by molecular dynamics studies of the best screened complexes. Results showed that isocolumbin, isopropylideneandrographolide, and 14-acetylandrographolide were potential lead compounds against the selected breast cancer receptors. Furthermore, in vitro studies are required to confirm the efficacy of the lead compounds.

Details

ISSN :
17414288 and 1741427X
Volume :
2022
Database :
OpenAIRE
Journal :
Evidence-Based Complementary and Alternative Medicine
Accession number :
edsair.doi.dedup.....71c85e9cc128c529c90f59b0ec4b5316