Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

Abstract Background Moscatilin is a bibenzyl derivative (stilbenoid), mainly found in Dendrobium species. This plant-derived chemical is a potential cytotoxic anticancer drug that acts against different cancer types. The present study compared the structural interactions of Moscatilin along with fiv...

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Main Authors: Ipsita Pujari, Ritobrata Sengupta, Vidhu Sankar Babu
Format: Article
Language:English
Published: Elsevier 2021-10-01
Series:Journal of Genetic Engineering and Biotechnology
Subjects:
Online Access:https://doi.org/10.1186/s43141-021-00256-6
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author Ipsita Pujari
Ritobrata Sengupta
Vidhu Sankar Babu
author_facet Ipsita Pujari
Ritobrata Sengupta
Vidhu Sankar Babu
author_sort Ipsita Pujari
collection DOAJ
description Abstract Background Moscatilin is a bibenzyl derivative (stilbenoid), mainly found in Dendrobium species. This plant-derived chemical is a potential cytotoxic anticancer drug that acts against different cancer types. The present study compared the structural interactions of Moscatilin along with five clinically relevant drugs against two target proteins, viz., Anaphase-Promoting Complex subunit 10/Death of Cyclase 1 and Pyruvate Kinase Muscle isozyme M2 in silico. Out of five clinical ligands, four were plant-derived compounds, viz., Resveratrol, Paclitaxel, Shikonin, and Colchicine. The synthetic chemotherapeutic agent, Mitomycin-C, was used as a ligand to compare the mechanistic insights. The objective of the study was to determine the anticancer potency of Moscatilin in silico. Results Moscatilin was found to have an advantage over other drugs of interest due to its structural simplicity and folding bridge connecting the bibenzyl structures. Moscatilin exhibited dual function by exclusively affecting the cancer cells, creating instabilities in biochemical and molecular cascades. Conclusions The study demonstrates that Moscatilin is has a multi-antimetastatic function. Moscatilin interaction with APC10/DOC1 indicated that the drug is involved with post-replicative inhibition, and with PKM2 showed glycolytic pathway inhibition in cancer cells. Moscatilin can function as an effective cell cycle inhibitor. Graphical abstract
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spelling doaj.art-ba98ff37c4d0424abeb222f1421f5a032024-04-16T16:08:43ZengElsevierJournal of Genetic Engineering and Biotechnology2090-59202021-10-0119111410.1186/s43141-021-00256-6Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugsIpsita Pujari0Ritobrata Sengupta1Vidhu Sankar Babu2Department of Plant Sciences, Manipal School of Life Sciences, Manipal Academy of Higher EducationDepartment of Plant Sciences, Manipal School of Life Sciences, Manipal Academy of Higher EducationDepartment of Plant Sciences, Manipal School of Life Sciences, Manipal Academy of Higher EducationAbstract Background Moscatilin is a bibenzyl derivative (stilbenoid), mainly found in Dendrobium species. This plant-derived chemical is a potential cytotoxic anticancer drug that acts against different cancer types. The present study compared the structural interactions of Moscatilin along with five clinically relevant drugs against two target proteins, viz., Anaphase-Promoting Complex subunit 10/Death of Cyclase 1 and Pyruvate Kinase Muscle isozyme M2 in silico. Out of five clinical ligands, four were plant-derived compounds, viz., Resveratrol, Paclitaxel, Shikonin, and Colchicine. The synthetic chemotherapeutic agent, Mitomycin-C, was used as a ligand to compare the mechanistic insights. The objective of the study was to determine the anticancer potency of Moscatilin in silico. Results Moscatilin was found to have an advantage over other drugs of interest due to its structural simplicity and folding bridge connecting the bibenzyl structures. Moscatilin exhibited dual function by exclusively affecting the cancer cells, creating instabilities in biochemical and molecular cascades. Conclusions The study demonstrates that Moscatilin is has a multi-antimetastatic function. Moscatilin interaction with APC10/DOC1 indicated that the drug is involved with post-replicative inhibition, and with PKM2 showed glycolytic pathway inhibition in cancer cells. Moscatilin can function as an effective cell cycle inhibitor. Graphical abstracthttps://doi.org/10.1186/s43141-021-00256-6ADMETAPC10/DOC1DockingMoscatilinPKM2
spellingShingle Ipsita Pujari
Ritobrata Sengupta
Vidhu Sankar Babu
Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs
Journal of Genetic Engineering and Biotechnology
ADMET
APC10/DOC1
Docking
Moscatilin
PKM2
title Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs
title_full Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs
title_fullStr Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs
title_full_unstemmed Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs
title_short Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs
title_sort docking and admet studies for investigating the anticancer potency of moscatilin on apc10 doc1 and pkm2 against five clinical drugs
topic ADMET
APC10/DOC1
Docking
Moscatilin
PKM2
url https://doi.org/10.1186/s43141-021-00256-6
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AT vidhusankarbabu dockingandadmetstudiesforinvestigatingtheanticancerpotencyofmoscatilinonapc10doc1andpkm2againstfiveclinicaldrugs