Asset Details
Do you wish to reserve the book?
Anticancer derivative of the natural alkaloid, theobromine, inhibiting EGFR protein: Computer-aided drug discovery approach
Hey, we have placed the reservation for you!
By the way, why not check out events that you can attend while you pick your title.
Oops! Something went wrong.
Looks like we were not able to place the reservation. Kindly try again later.
Are you sure you want to remove the book from the shelf?
Anticancer derivative of the natural alkaloid, theobromine, inhibiting EGFR protein: Computer-aided drug discovery approach
Do you wish to request the book?
Anticancer derivative of the natural alkaloid, theobromine, inhibiting EGFR protein: Computer-aided drug discovery approach
Please be aware that the book you have requested cannot be checked out. If you would like to checkout this book, you can reserve another copy
We have requested the book for you!
Your request is successful and it will be processed during the Library working hours. Please check the status of your request in My Requests.
Oops! Something went wrong.
Looks like we were not able to place your request. Kindly try again later.
Journal Article
Anticancer derivative of the natural alkaloid, theobromine, inhibiting EGFR protein: Computer-aided drug discovery approach
2023
Overview
A new semisynthetic derivative of the natural alkaloid, theobromine, has been designed as a lead antiangiogenic compound targeting the EGFR protein. The designed compound is an ( m -tolyl)acetamide theobromine derivative, ( T-1-MTA ). Molecular Docking studies have shown a great potential for T-1-MTA to bind to EGFR. MD studies (100 ns) verified the proposed binding. By MM-GBSA analysis, the exact binding with optimal energy of T-1-MTA was also identified. Then, DFT calculations were performed to identify the stability, reactivity, electrostatic potential, and total electron density of T-1-MTA . Furthermore, ADMET analysis indicated the T-1-MTA ’s general likeness and safety. Accordingly, T-1-MTA has been synthesized to be examined in vitro . Intriguingly, T-1-MTA inhibited the EGFR protein with an IC 50 value of 22.89 nM and demonstrated cytotoxic activities against the two cancer cell lines, A549, and HCT-116, with IC 50 values of 22.49, and 24.97 μM, respectively. Interestingly, T-1-MTA ’s IC 50 against the normal cell lines, WI-38, was very high (55.14 μM) indicating high selectivity degrees of 2.4 and 2.2, respectively. Furthermore, the flow cytometry analysis of A549 treated with T-1-MTA showed significantly increased ratios of early apoptosis (from 0.07% to 21.24%) as well as late apoptosis (from 0.73% to 37.97%).
Publisher
Public Library of Science,Public Library of Science (PLoS)
Subject
/ Antineoplastic Agents - chemistry
/ Antineoplastic Agents - pharmacology
/ Binding
/ Drug Screening Assays, Antitumor
/ Epidermal growth factor receptors
/ Ligands
/ Medicine and Health Sciences
/ Molecular Docking Simulation
/ Protein Kinase Inhibitors - chemistry
/ Proteins
We currently cannot retrieve any items related to this title. Kindly check back at a later time.