Binding energy calculation of quercetin with BCL-2, JAK2 and Cyp2E1 and non-bonded interaction energies from MMGBSA trajectories.
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posted on 2022-03-21, 17:37 authored by Arabinda Ghosh, Pranjal Sarmah, Harun Patel, Nobendu Mukerjee, Rajbardhan Mishra, Saad Alkahtani, Rajender S. Varma, Debabrat BaishyaBinding energy calculation of quercetin with BCL-2, JAK2 and Cyp2E1 and non-bonded interaction energies from MMGBSA trajectories.
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nonlinear molecular dynamicsmolecular dynamics simulationmajor signaling proteinshplc analysis revealedgene expression profileeventually cause damagediv >< pcytochrome p450 enzymescritical physiological functionsaugmenting bilirubin content89 &# 17753 &# 17748 &# 177gynocardia odorata diospyros malabarica silico molecular dockingrevealed high bindinginduced hepatic injuryliver performs numberliver function analysiscauses liver damagequercetin (&# 916hepatotoxic wistar ratscytochrome p450 cyp2e1silico wistar ratsinduced hepatotoxicityhigh affinityliver leadssubstantial rolestudy highlightssignificant rolesgpt activitypotent inhibitorpossible mechanismplausible affinitymmp2 expressedmmgbsa studiesmechanistic rolehuman systemfruit extractsfree radicalscarbon tetrachloridebetter stability78 kcal
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