EXPLORATION OF ANTI-MELANOMA POTENTIAL OF PHYTOCHEMICALS FROM NYCTANTHES ARBORTRISTIS THROUGH COMPUTATIONAL STUDIES

SHARMISTHA BANERJEE; MEENAKSHI BHARKATIYA; SURADA PRAKASH RAO; ISHITA BAGHEL; MADHURI BAGHEL

doi:10.22159/ijap.2024v16i2.49834

Authors

SHARMISTHA BANERJEE BME and BI, UTD, Chhattisgarh Swami Vivekanand Technical University, Newai, Bhilai, CG-491107, India
MEENAKSHI BHARKATIYA Bhupal Nobles Institute of Pharmaceutical Sciences, Bhupal Nobles University, Udaipur-313001, India
SURADA PRAKASH RAO Columbia Institute of Pharmacy, Raipur, CG, India https://orcid.org/0000-0003-4753-0570
ISHITA BAGHEL Foothill High School, 4375, Foothill Road, Pleasanton, CA-94588, India
MADHURI BAGHEL Apollo College of Pharmacy, Anjora, Durg, CG-491001, India https://orcid.org/0000-0001-8489-1821

DOI:

https://doi.org/10.22159/ijap.2024v16i2.49834

Keywords:

Skin cancer, Nyctanthesarbor-tristis, Dyclonine, Vemurafenib, Molecular docking, Induced fit docking

Abstract

Objective: The goal of the current research is to identify the dominant phytochemical from the plantNyctanthesarbor-tristis Linn. and to investigate their binding affinities against the proteins BRaf Kinase mutant (3OG7) and Hsp90 Chaperone (2VCJ) that causesmelanoma.

Methods: In this work, Schrodinger software was utilized to investigate the anti-cancer potential of phytochemicals Nyctanthesarbor-tristis against specific target proteins, namely BRaf Kinase mutant (3OG7) and Hsp90 Chaperone (2VCJ) Inhibitors.

Results: Based on the outcome of the docking investigation, phytochemicals that exhibited highest binding affinity to the specified protein targets were subjected to induced fit docking and MM-GBSA computations using the Schrodinger Maestro version 2021.2 in prime module. According to the analysis, the compounds with the highest binding affinities for 2VCJ and 3OG7 are Arbortristoside D and Nicotiflorin respectively. The compound that interacted with both the proteins wasArbortristoside B. These phytochemicals appear to be more effective to the FDA-approved V600E-BRaf inhibitor Vemurafenib and Hsp90 Chaperone Inhibitor Diclonine.

Conclusion: One of the most common, deadly, and dangerous malignant diseases with a high global prevalence rate is melanoma (skin cancer). The present study may prove more helpful in developing an ideal targeted drug delivery system of phytochemicals obtained from plant Nyctanthesarbor-tristisfor treatment of melanoma. This suggests that these substances could be evolved into highly effective anti-melanoma drugs.

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Author Biography

MADHURI BAGHEL, Apollo College of Pharmacy, Anjora, Durg, CG-491001, India

Pharmacy

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