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In-Silico Analysis of the Interaction of Quinalphos and 2-Hydroxyquinoxaline with Organophosphate Hydrolase and Oxygenases

Kanderi Dileep KumarDepartment of Microbiology, Sri Krishnadevaraya University, Anantapuramu, A.P., IndiaSatyanarayana Swamy VyshnavaDepartment of Biotechnology, Sri Krishnadevaraya University, Anantapuramu, A.P., IndiaBalappagari SomappagariShanthi KumariDepartment of Microbiology, Sri Krishnadevaraya University, Anantapuramu, A.P., IndiaPraveen Kumar KalvaDepartment of Microbiology, Sri Krishnadevaraya University, Anantapuramu, A.P., IndiaKurava YagnaDepartment of Microbiology, Sri Krishnadevaraya University, Anantapuramu, A.P., IndiaGoukanapalle PraveenKumar ReddyDepartment of Microbiology, Sri Krishnadevaraya University, Anantapuramu, A.P., IndiaRajasekhar Reddy BonthaDepartment of Microbiology, Sri Krishnadevaraya University, Anantapuramu, A.P., IndiaD SinghS SinghA ModiP SinghV ZhimoA KumarE Durn-LaraA ValderramaA MaricanF SouzaD Rodrigues GarciaT CuyaA PimentelA GonalvesR AlencastroT FranaS MullaF AmeenM TalwarS EqaniR BharagavaG SaxenaP TallurH NinnekarB SinghD BaldissarelliG VargasE KorfL GalonC KaufmannJ SantosM KumarA YadavR SaxenaD PaulR TomarZ LinW ZhangS PangY HuangS MishraP BhattS ChenP BhattY HuangW ZhangA SharmaS ChenM TalwarS MullaH NinnekarK PawarG MaliA NairS RebelloK RishadA AsokM JishaG Subba ReddyM RafiS KumarN KhayalethuD Muralidhara RaoB ManjunathaG PhilipB ReddyG ReddyB ReddyM TlouR DhakalD SinghJ KanT PengT HuangG XiongZ HuNarlS BhandariD PoudelR MarahathaS DawadiK KhadayatS PhuyalS ShresthaS GaireK BasnetU KhadkaN ParajuliM EddlestonL KarallieddeN Buckley

2021en

ABI

Annotatsiya

The present ecological niche is polluted with xenobiotics, which are harder to eliminate from the environment. This current study aims to understand the nature of bacteria which can digest and assimilate these toxic chemicals through computational analysis with bacterial enzyme system; the overall docking predicted the comparative binding efficiency of Quinalphos and 2-Hydroxyquinoxline with Organophosphate hydrolase and Oxygenases (mono-and di-). The dioxygenase shows predominant fitting with 2HQ based on comparative global energies around -7.1 kcal/mol through GLU-267, HIS-214, TYR-257 SER-251 amino acid through hydrogen bonding of active site. The obtained results showed the binding affinity of the selected ligands enhances the metabolism in the physiological state.

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Identifikatorlar

DOI: 10.33263/briac121.608617

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