Docking score of secondary metabolites of Trichoderma spp. against EGFR tyrosine kinase domain.

Gowtham, H.G.; Revanasiddappa, Prasanna D.; Murali, Mahadevamurthy; Singh, Sudarshana Brijesh; Abhilash, M.R.; Pradeep, Sushma; Shivamallu, Chandan; Achar, Raghu Ram; Silina, Ekaterina; Stupin, Victor; Manturova, Natalia; Shati, Ali A.; Alfaifi, Mohammad Y.; Elbehairi, Serag Eldin I.; Kollur, Shiva Prasad

doi:10.1371/journal.pone.0296010.s001

Docking score of secondary metabolites of Trichoderma spp. against EGFR tyrosine kinase domain.

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posted on 2024-01-24, 18:31 authored by H.G. Gowtham, Prasanna D. Revanasiddappa, Mahadevamurthy Murali, Sudarshana Brijesh Singh, M.R. Abhilash, Sushma Pradeep, Chandan Shivamallu, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Natalia Manturova, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Shiva Prasad Kollur

Docking score of secondary metabolites of Trichoderma spp. against EGFR tyrosine kinase domain.

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present study explores higher gastrointestinal absorption favourable logbb value egg model predicted div >< p central nervous system active binding site >., herg toxicity 100 ns revealed threshold docking score possessed significant efficacy computational studies concluded binding egfr ’200 metabolites screened known standard inhibitor stable complex formation active sites compared standard egfr inhibitor molecular docking confirmed md simulation analysis standard inhibitor stable complex molecular docking computational approach anticancer efficacy three metabolites secondary metabolites molecular dynamics ≤– 9 viz vivo vitro trichoderma silico pretrichodermamide g potentially bound pharmacokinetic properties pdb id pbsa approach md simulation likeness rules lead metabolite improved bioavailability experimental validation erlotinib ).cns ).administered orally 0 kcal )- bound

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Docking score of secondary metabolites of Trichoderma spp. against EGFR tyrosine kinase domain.

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