In Silico anticancer analysis of compounds from Ludwigia perennis
Paper Details
In Silico anticancer analysis of compounds from Ludwigia perennis
Abstract
Cancer related deaths has been on an increase world-wide and necessitates urgent action to investigate anticancer treatments. Natural substances are likely to be a viable source. In this study, 18 phytochemicals were identified using GC-MS analysis after a phytochemical examination of a chloroform root extract of Ludwigia perennis. Protein Data Bank accession number 4GIZ was used to attach these phytochemicals onto the E6 protein. While 18 identified phytochemicals were docked with cervical cancer proteins, six compounds mainly showed higher binding affinity. The binding affinity of 1,1′-(1,2-cyclobutanediyl)bis-trans benzene is reported to be -8.2. The other five molecules have binding affinities of -6.5 and are phytol, geranyl isovlerate, 3,7,11,15-tetramethyl-2-hexadecen-1-ol, 7,9-di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione, phthalic acid, and butyl tetradecyl ester. The six compounds that were successfully docked show anticancer effect, according to the molecular docking research findings. Their drug-likeness, anticipated safety after ingestion, and anticipated pharmacological effects were all validated by pharmacokinetic and PASS investigations in addition to docking.
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TS. Syamkumar, S. Geethalakshmi, Anu Augustine (2024), In Silico anticancer analysis of compounds from Ludwigia perennis; IJB, V24, N3, March, P212-222
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