Abstract

MOLECULAR DOCKING AND PHARMACOLOGICAL PROPERTIES OF ADANSONIA DIGITATA FRUIT PULP ON RECEPTOR TYROSINE-PROTEIN KINASE ERBB-2 (ERBB2): A NEW INSIGHT INTO BREAST CANCER THERAPY

Afsheen Fatima*, Sahabjada Siddiqui, Manaal Zahera, Zainab Siddique, Juveriya Israr, Nida Rizvi, Shabroz Alam, Sadaf Rehman, Uzma Rehman

ABSTRACT

The safe distribution of medication presents a considerable challenge in pharmaceutical development. The receptor tyrosine-protein kinase erbB-2 plays a significant role in the development and progression of breast cancer, making it a promising therapeutic target for the disease. The fruit pulp extract of Adansonia digitata contains a high concentration of phenolic compounds and exhibits antioxidant properties. The Adansonia digitata tree's fruits have a historical precedent in medicinal applications, attributed to their elevated polyphenol content. The primary aim of the study was to investigate the effects of bioactive components and antioxidant activity of baobab fruit pulp on erbB-2. This in silico study focused on bioactive compounds that may target erbB-2. Twenty-one bioactive compounds derived from various plants were evaluated for their potential as anticancer treatments targeting the receptor tyrosine-protein kinase erbB-2, utilizing drug-likeness criteria based on Lipinski's rule of five.The docking process with the receptor tyrosine-protein kinase erbB-2 facilitated the examination of phytochemicals. To assess their pharmacokinetic effects, ligands were evaluated for drug-likeness and binding energies comparable to traditional drugs. The phytochemicals examined in this study exhibited binding energies comparable to those of conventional medications. Further insights into the efficacy of these compounds as anticancer agents were obtained through analyses of ADME, bioactivity score, and bioavailability radar.

Keywords: Molecular docking, ADMET, ERBB-2, Adansonia digitata, Breast cancer, Anticancer agent, Pharmacological property.