MoleculardockingofphytochemicalsasinhibitorofEGFRinnonsmallcelllungcancer Mahima Kori, Bharat Panera and Vaeeshnavi Buwa

Authors

  • SAMEER SHARMA Indian Academy Degree College - Autonomous

Keywords:

EGFR, phytocompounds, nonsmall cell lung cancer, medicinal plants, docking, cancer

Abstract

EGFR, which has been discovered as a therapeutic target in solid tumours, was docked withnaturally occurring compounds found in Indian medicinal plants. With the use of ADMEanalysisandPyRx,selectedphytochemicalsfromIMPPAT(IndianMedicinalPlants,PhytochemistryAndTherapeutics)andPubChemwereanalysed.TheEGFRproteinwasretrieved from PDB (5ZWJ). The ligands with poor binding affinity were removed, and theremaining ligands were advanced to be docked with AutoDock Tools. The ligand with thelowest binding energy, hydrogen bonds, and amino acids involved in interactions was chosenasthebest docked ligand.

References

Sung,H,Ferlay,J,Siegel,RL,Laversanne,M,Soerjomataram,I,Jemal,A,Bray,F.Globalcancer statistics 2020: GLOBOCAN estimates of incidence and mortality worldwide for 36cancersin185countries.CACancerJClin.2021:71:209-249.https://doi.org/10.3322/caac.21660

Molina JR, Yang P, Cassivi SD, Schild SE, Adjei AA. Non-small cell lung cancer:epidemiology,riskfactors,treatment,andsurvivorship.MayoClinProc.2008;83(5):584-594.doi:10.4065/83.5.584

Salomon, David S., Gullick, William J. (2001) The erbB family of receptors and theirligands:multipletargets for therapy. Signal, 2 (3). pp. 4-11.

Arteaga CL. Overview of epidermal growth factor receptor biology and its role as atherapeutictargetinhumanneoplasia.SeminOncol.2002Oct;29(5Suppl14):3-9.doi:10.1053/sonc.2002.35642.PMID: 12422308.

Hirsch FR, Scagliotti GV, Langer CJ, Varella-Garcia M, Franklin WA. Epidermal growthfactor family of receptors in preneoplasia and lung cancer: perspectives for targeted therapies.Lung Cancer. 2003 Aug;41 Suppl 1:S29-42. doi: 10.1016/s0169-5002(03)00137-5. PMID:12867060.

CiardielloF,TortoraG.Anovelapproachinthetreatmentofcancer:targetingtheepidermalgrowthfactor receptor.

Takeuchi K, Ito F (2011) Receptor tyrosine kinases and targeted cancer therapeutics. BiolPharmBull 34:1774-1780.

Yoo S, Kim K, Nam H, Lee D. Discovering Health Benefits of Phytochemicals withIntegratedAnalysisoftheMolecularNetwork,ChemicalPropertiesandEthnopharmacologicalEvidence.Nutrients.2018;10(8):1042.Published2018 Aug8.doi:10.3390/nu10081042

Shikder M, Al Hasib T, Kabir ML. Anticancer Mechanism of Withania Somnifera and ItsBioactiveCompounds:AShortReviewAlongwithComputationalMolecularDockingStudy.ChemRxiv.Cambridge:CambridgeOpenEngage;2020;Thiscontentisapreprintandhasnotbeenpeer-reviewed.[10]MitaShikder,TasninAlHasib,Md.LutfulKabir.AnticancerMechanismofWithaniaSomniferaandItsBioactiveCompounds:AShortReviewAlongwithComputationalMolecular Docking Study. Oct05, 2020 Version 1

Hsu,J.H.-M.;Chang,P.M.-H.;Cheng,T.-S.;Kuo,Y.-L.;Wu,A.T.-H.;Tran,T.-H.;Yang,Y.-H.;Chen,J.-M.;Tsai,Y.-C.;Chu,Y.-S.;Huang,T.-H.;Huang,C.-Y.F.;Lai,J.-M.IdentificationofWithaferinAasaPotentialCandidateforAnti-CancerTherapyinNon-SmallCellLungCancer. Cancers2019,11, 1003.https://doi.org/10.3390/cancers11071003

Kuo, Po-Lina; Hsu, Ya-Lingb; Lin, Ta-Chenc; Chang, Jiunn-Kaea; Lin, Chun-ChingbInductionofcellcyclearrestandapoptosisinhumannon-smallcelllungcancerA549cellsbycasuarininfromthebarkofTerminaliaarjunaLinn.,Anti-CancerDrugs:April2005-Volume16 -Issue4 - p 409-415

GaryDeng,MD,PhD,andJyothirmaiGubili,MS.Ashwagandha.TheASCOreport

Published

11-06-2022

How to Cite

SHARMA, S. (2022). MoleculardockingofphytochemicalsasinhibitorofEGFRinnonsmallcelllungcancer Mahima Kori, Bharat Panera and Vaeeshnavi Buwa. Innovare Journal of Medical Sciences, 10(4). Retrieved from https://innovareacademics.in/journals/index.php/ijms/article/view/45085

Issue

Section

Original Article(s)