Related Experiment Video
Updated: Nov 29, 2025
Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
Published on: February 23, 2024
Molecular docking studies of a-mangostin with oral cancer targets ARRB1, FLNA, CALM3 and HTT
Janardhanan Sunitha1, Jaideep Mahendra2, Little Mahendra3
1MAHER, India.
Background And Aim:
The genes ARRB1, FLNA, CALM3, and HTT are commonly expressed in oral cancer and have been hypothesized to be involved in the carcinogenic pathway. The present study investigates the inhibitive properties of alpha mangostin on the above gene using Autodock molecular docking tool.
Materials And Methods:
The structures of the proteins were downloaded from the protein databank with PDB IDs 3HOP, 2F3Z, IZSH and 3IO6F for the genes FLNA, CALM3, ARRB1 and HTT, respectively. Autodock was used for molecular docking of the target proteins with the ligand molecule. Results shows HTT having good inhibition features with the Alpha Mangostin followed by the CALM3, FLNA and finally ARRB1 in the decreasing order. CALM3 gene had the lowest binding energy, which easily bound with the target ligand with greater affinity towards the binding followed by ARRB1, HTT, FLNA in the increasing order of binding energy and decreasing order of binding affinity. CALM3 and HTT were promising targets for anticancer treatment using alpha mangostin. Future exploration of the interaction of alpha mangostin and these genes could delineate the role of alpha mangostin as an anticancer agent.
Insights
Alpha mangostin shows potential anticancer properties by inhibiting key oral cancer genes. Molecular docking revealed strong interactions with CALM3 and HTT, suggesting them as promising therapeutic targets.
Area of Science:
- Computational Biology
- Molecular Oncology
- Pharmacology
Background:
- Specific genes (ARRB1, FLNA, CALM3, HTT) are frequently found in oral cancer.
- These genes are suspected to play a role in the development of oral cancer.
Purpose of the Study:
- To investigate the potential of alpha mangostin to inhibit ARRB1, FLNA, CALM3, and HTT.
- To evaluate alpha mangostin's inhibitory properties using molecular docking simulations.
Main Methods:
- Protein structures for ARRB1, FLNA, CALM3, and HTT were obtained from the Protein Data Bank.
- Autodock software was employed for molecular docking analysis between alpha mangostin and the target proteins.
- Binding energy and affinity were assessed to determine interaction strength.
Main Results:
- Alpha mangostin demonstrated inhibitory effects on all tested genes, with notable interactions with HTT and CALM3.
- CALM3 exhibited the lowest binding energy and highest binding affinity with alpha mangostin.
- The order of inhibition by alpha mangostin was HTT > CALM3 > FLNA > ARRB1 based on inhibition features.
Conclusions:
- CALM3 and HTT are identified as promising molecular targets for developing alpha mangostin-based anticancer therapies.
- Further research into the interaction mechanisms could establish alpha mangostin's efficacy as an anticancer agent.
More Related Videos
08:15Author Spotlight: Network Pharmacology and Molecular Docking to Decipher the Action of Jiawei Shengjiang San Against Diabetic Kidney Disease
Published on: May 10, 2024
13:18Network Pharmacology Prediction and Experimental Validation of Trichosanthes-Fritillaria thunbergii Action Mechanism Against Lung Adenocarcinoma
Published on: March 3, 2023
Related Concept Videos
01:15Drugs that Stabilize Microtubules
02:57Targeted Cancer Therapies
There are several types of targeted therapies against...