Pharmacoinformatic based screening of phytochemicals from Ashwagandha (Withania somnifera) against serine/arginine splicing factor 1 protein in treatment of pancreatic cancer

Abstract

Pancreatic cancer sometimes referred to as pancreatic ductal adenocarcinoma, a disease in which the tissues of the pancreas develop malignant (cancerous) cells. The main objective of this work was to use in silico molecular modeling tools to predict highly efficacious therapeutic molecules from Withania somnifera, a medicinal plant also known as winter cherry or Ashwagandha, to bind promising targets against pancreatic cancer. Thirty four phytocompounds produced from Withania somnifera were identified using the IMPPAT database, and their structures were found in the PubChem database. A putative target protein called Serine/arginine-rich splicing factor 1 (SRSF1) was matched to every phytocompound. Somniferine (–10.4 kcal × mol–1), Physagulin-D (–10.2 kcal × mol–1), and 27-Deoxywithaferin -A (–10.1 kcal × mol–1), the phytocompounds from Withania somnifera with the highest scores, were selected for further examination and compared with the reference drug CID60750 (–6.7 kcal × mol–1). To verify their druggability, a few topscoring phytocompounds drug-likeness, pharmacokinetic, and toxicological properties were evaluated. These expected results suggest that in the treatment of pancreatic cancer, phytocompounds inhibit the SRSF1 protein. Additional in vitro and in vivo investigations are required to validate the anticipated characteristics of these substances.