Abstract:
Cancer remains a major global health challenge, contributing significantly tomortality despite advances in chemotherapy, radiotherapy, and immunotherapy.Treatments often encounter limitations such as drug resistance, toxicity, andrelapse, underscoring the need for safer and more effective alternatives. Plantderivedbioactive compounds have attracted growing interest due to their diversepharmacological activities and relatively low toxicity. This study evaluates theanticancer potential of two medicinally important Solanaceous plants, Cestrumaurantiacum L. and Solanum elaeagnifolium L., using in silico approaches.Cestrum aurantiacum is noted for its antimicrobial and anti-inflammatoryconstituents, while Solanum elaeagnifolium (silverleaf nightshade) hastraditional applications in pain and inflammation management and possessespharmacological significance. Four isolated compounds beta-amyrin, lupeol,Tris(2,4-di-tert-butyl) phosphite, and 2-Pentadecanone, 6,10,14-trimethyl andsubjected to molecular docking against protein targets associated with ninemajor cancer types: blood, bone, liver, lung, thyroid, breast, oral, stomach, andkidney cancers. Docking results revealed strong binding affinities for betaamyrinagainst oral cancer protein (5g5j) -17.8, lupeol against liver cancerprotein (8szl) - 15.6, and Tris(2,4-di-tert-butyl) phosphite against blood (7uda),bone (3kry), and kidney (3voy) cancer proteins are 15.8, while 2-Pentadecanone, 6,10,14-trimethyl showed weaker activity against breast cancerprotein (2cgy) -4.4. Pharmacokinetic (ADME) analysis indicated excellentproperties for 2-Pentadecanone, moderate properties for beta-amyrin and lupeol,and poor results for Tris(2,4-di- tert-butyl) phosphite. Drug-likeness evaluationconfirmed beta-amyrin, lupeol, and 2-Pentadecanone as favorable, whereasTris(2,4-di-tert- butyl) phosphite failed to meet essential criteria. Overall, betaamyrinand lupeol emerged as promising candidates due to their strong bindingand drug-like features. Despite excellent pharmacokinetics, 2- Pentadecanone’sweak binding limits its potential, while Tris(2,4-di- tert-butyl) phosphite lacksnecessary pharmacological attributes. This study highlights the role ofcomputational tools in identifying plant- derived anticancer agents and supportsfurther exploration of Solanaceous species in cancer drug discovery.
Page(s):
59-59
DOI:
DOI not available
Published:
Journal: 4th International Conference of Sciences “Revamped Scientific Outlook of 21st Century, 2025” , November 12,2025, Volume: 1, Issue: 1, Year: 2025
Keywords:
molecular docking
,
Cancer
,
pharmacokinetics
,
Druglikeness
,
betaamyrin
,
2 Pentadecanone
,
6
,
4ditertbutyl phosphite
,
lupeol
,
14trimethyl
,
10
,
Tris 2