QSAR, molecular docking, MD simulations, and ADMET screening identify potential <i>Heliotropium indicum</i> leads against key targets in benign prostatic hyperplasia.

ABSTRACT: Steroid 5α-reductase (5αR) converts testosterone into dihydrotestosterone (DHT), a potent androgen driving prostate cell proliferation via the androgen receptor (AR). Both 5αR and AR play crucial roles in androgen-mediated disorders, making them key therapeutic targets in drug development. Current treatments target these enzymes individually and often cause significant side effects, highlighting the need for safer alternatives. Through in silico screening, 13 pyrrolizidine alkaloids of Heliotropium indicum (HI) were assessed for their inhibitory potential against 5αR and AR. Using machine learning, six alkaloids showed promising pIC50 values. The accuracy of the models was assessed using key statistical parameters, including the score, correlation coefficient for training set

SUBMITTER: Omirin ES 

PROVIDER: S-EPMC11573971 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature