title: Tryparedoxin peroxidase of Leishmania braziliensis: homology modeling and inhibitory effects of flavonoids for anti-leishmanial activity.
abstract: Inhibition of the Tryparedoxin peroxidase interaction has been becomes a new therapeutic strategy in leishmaniasis. Docking analysis was carried out to study the effects of quercetin and taxifolin on Tryparedoxin Peroxidase (TryP). Tryparedoxin peroxidase of Trypanosomatidae functions as antioxidants through their Peroxidase and peroxynitrite reductase activities. The 3D models of Tryparedoxin Peroxidase of Leishmania braziliensis (L. braziliensis TryP) was modeled using the template Tryparedoxin Peroxidase I from Leishmania Major (L. Major TryPI) (PDB ID: 3TUE). Further, we evaluated for TryP inhibitory activity of flavonoids such as quercetin and taxifolin using in silico docking studies. Docking results showed the binding energies of - 11.8601and -8.0851 for that quercetin and taxifolin respectively. Flavonoids contributed better L. braziliensis TryP inhibitory activity because of its structural parameters. Thus, from our in silico studies we identify that quercetin and taxifolin posses anti-leishmanial acitivities mediated through TryP inhibition mechanism.
authors.affiliation: Molecular Biology Unit, Institute of Medical Sciences, Banaras Hindu University, Varanasi-221005, India.
authors.forename: Ravi Kumar
authors.initials: RK
authors.lastname: Gundampati
authors.affiliation: School of Biochemical Engineering, Indian Institute of Technology (BHU), Varanasi-221005, India.
authors.forename: Shraddha
authors.initials: S
authors.lastname: Sahu
authors.affiliation: Molecular Biology Unit, Institute of Medical Sciences, Banaras Hindu University, Varanasi-221005, India.
authors.forename: Ankita
authors.initials: A
authors.lastname: Shukla
authors.affiliation: Molecular Biology Unit, Institute of Medical Sciences, Banaras Hindu University, Varanasi-221005, India.
authors.forename: Rajesh Kumar
authors.initials: RK
authors.lastname: Pandey
authors.affiliation: Molecular Biology Unit, Institute of Medical Sciences, Banaras Hindu University, Varanasi-221005, India.
authors.forename: Monika
authors.initials: M
authors.lastname: Patel
authors.affiliation: School of Biochemical Engineering, Indian Institute of Technology (BHU), Varanasi-221005, India.
authors.forename: Rathindra Mohan
authors.initials: RM
authors.lastname: Banik
authors.affiliation: Molecular Biology Unit, Institute of Medical Sciences, Banaras Hindu University, Varanasi-221005, India.
authors.forename: Medicherla Venkata
authors.initials: MV
authors.lastname: Jagannadham
keywords: Leishmania braziliensis; Quercetin; Taxifolin; Tryparedoxin Peroxidase; homology modeling
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