EVALUATING THE MOLECULAR INTERACTION OF SAMBUCUS PLANT BIOACTIVE COMPOUNDS TOWARD TNF-R1 AND TRAIL-R1/R2 AS POSSIBLE ANTI-CANCER THERAPY BASED ON TRADITIONAL MEDICINE: THE BIOINFOTMATICS STUDY

Inducing the apoptosis signaling pathway is one of the favorable treatment to overcome cancer incidence. Current treatment showed the increasing usage of natural products as therapy. Thus, the present work aims to evaluate the molecular interaction of Sambucus plant bioactive compounds toward the TN...

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Published inScientific Study & Research. Chemistry & Chemical Engineering, Biotechnology, Food Industry Vol. 21; no. 3; pp. 357 - 365
Main Authors Putra, Wira Eka, Rifa'i, Muhaimin
Format Journal Article
LanguageEnglish
Published Bacau Universitatea "Vasile Alecsandri" din Bacau 01.09.2020
Alma Mater Publishing House "Vasile Alecsandri" University of Bacau
Subjects
Apoptosis
Binding sites
Biological activity
Cancer therapies
Cell cycle
Cell growth
computational study
Flavonoids
Hydrogen bonds
Ligands
Molecular docking
Molecular interactions
Natural products
Proteins
sambucus
Signaling
Simulation
Therapy
tnf-r1
trail-r1/r2
Tumor necrosis factor-TNF
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Summary:Inducing the apoptosis signaling pathway is one of the favorable treatment to overcome cancer incidence. Current treatment showed the increasing usage of natural products as therapy. Thus, the present work aims to evaluate the molecular interaction of Sambucus plant bioactive compounds toward the TNF-R1 and TRAIL-R1/R2 as possible anti-cancer therapy through the computational study. Approximately 31 bioactive compounds of Sambucus plant were screened as potential ligands to bind the TNF-R and TRAIL-R1/R2 protein models. Molecular docking was performed to evaluate the interactive features of the ligands toward the apoptosis channels. In this present study, the results showed the Pro C1 was on the top with the lowest free binding energy on the interaction with TNFR1, TRAIL-R1, and TRAIL-R2. Moreover, based on the computational prediction demonstrated that several bioactive compounds from Sambucus plant have similar residues in the interaction with TNF-R1, TRAIL-R1, and TRAIL-R2. The evidence from this study implied that Pro C1 that mostly found in Sambucus plant has therapeutic potency as the activator of apoptotic signaling pathways through the interaction with TNF-R1 and TRAIL-R1/R2.
ISSN:1582-540X
1582-540X