In silico screening reveals natural compounds from Ashwagandha, Haritaki, and Tilpushpi as potential inhibitors of tumor-promoting ornithine decarboxylase.
Sahu PN, Mishra S, Sen A.
Medicinal Plants
Ashwagandha, already a fixture in herb gardens and health-food aisles, contains compounds that computer modeling now shows could interfere with the molecular machinery tumors use to grow — a finding that bridges traditional plant knowledge with modern drug discovery.
Some plants used in traditional medicine for centuries may hold chemicals that can block a protein that helps cancer cells multiply. Scientists ran thousands of virtual experiments to test plant compounds against this protein, and found five strong candidates from Ashwagandha, Haritaki, and a plant called Tilpushpi. These aren't cures yet — they're promising leads that still need lab and clinical testing — but the results suggest these ancient herbal traditions were onto something real.
Key Findings
Out of 412 plant compounds screened, 5 showed stronger binding to the cancer-linked enzyme ODC than the known natural inhibitor Myricetin, based on 100-nanosecond molecular dynamics simulations.
Three of the top five candidates — Withanone, Withaferin A, and Withanolide D — come from Ashwagandha (Withania somnifera), a widely cultivated medicinal herb.
Results were confirmed across three independent simulations, supporting reproducibility; water-mediated interactions and a cofactor (PLP) were identified as key stabilizers of how these compounds bind the target protein.
chevron_right Technical Summary
Researchers used computer simulations to screen 412 plant compounds from 52 medicinal plants against a key cancer-promoting enzyme called ODC. Five compounds from Ashwagandha, Haritaki, and Tilpushpi bound more tightly to the enzyme than a known natural inhibitor, suggesting these traditional herbs may offer leads for new anticancer drugs.
Abstract Preview
Ornithine decarboxylase (ODC) is a pyridoxal-5'-phosphate (PLP)-dependent enzyme that catalyzes the rate-limiting step of polyamine biosynthesis, a pathway closely linked to cell proliferation and ...
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Withania somnifera, known commonly as ashwagandha, is an evergreen shrub in the Solanaceae family that is native to the Middle East and North Africa, other African regions, southern Europe, Indian subcontinent, and across Southeast Asia. Several other species in the genus Withania are morphologic...