Identification of Potential Inhibitors for Poly(Adp-Ribose) Polymerase-10 (Parp10): Virtual Screening, Molecular Docking, and Molecular Dynamics Simulations

Identification of Potential Inhibitors for Poly(Adp-Ribose) Polymerase-10 (Parp10): Virtual Screening, Molecular Docking, and Molecular Dynamics Simulations Publisher

Lotfi G¹ ; Mohebbi S¹ ; Mohammadian Berneti A¹ ; Amanlou M^{2, 3} ; Salehabadi H¹

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1. Department of Medicinal Chemistry, School of Pharmacy, Zanjan University of Medical Sciences, Zanjan, Iran
2. Department of Medicinal Chemistry, Faculty of Pharmacy, Tehran University of Medical Sciences, Tehran, Iran
3. Drug Design and Development Research Center, The Institute of Pharmaceutical Sciences (TIPS), Tehran University of Medical Sciences, Tehran, Iran

Source: ChemistrySelect Published:2024

Abstract

Poly(ADP-ribose) polymerase-10 (PARP10) is a critical enzyme involved in DNA damage repair. Its function in cellular repair mechanisms has been implicated in the development of chemoresistance and radioresistance in cancer cells. Consequently, PARP10 inhibition represents a promising, albeit challenging, and therapeutic target for various cancer types. This study aims to discover new PARP10 potential inhibitors via a hybrid of in silico approaches. Initially, pharmacophore-based virtual screening was conducted on the ZINC and NCI databases. The resulting compounds were subsequently subjected to molecular docking studies to identify potential new PARP10 inhibitors. Subsequently, classical molecular dynamics (MD) simulations were conducted to evaluate and compare the dynamic behavior of the selected ligand, veliparib, and OUL35, a selective PARP10 inhibitor. Ultimately, compound ZINC20906412 was found as a potential lead compound based on its docking score and favorable interactions within the PARP10 active site. This compound may offer therapeutic potential for cancer treatment. © 2024 Wiley-VCH GmbH.

Style	Citing Format
MLA	Lotfi G, et al.. "Identification of Potential Inhibitors for Poly(Adp-Ribose) Polymerase-10 (Parp10): Virtual Screening, Molecular Docking, and Molecular Dynamics Simulations." ChemistrySelect, vol. 9, no. 39, 2024, pp. -.
APA	Lotfi G, Mohebbi S, Mohammadian Berneti A, Amanlou M, Salehabadi H (2024). Identification of Potential Inhibitors for Poly(Adp-Ribose) Polymerase-10 (Parp10): Virtual Screening, Molecular Docking, and Molecular Dynamics Simulations. ChemistrySelect, 9(39), -.
Chicago	Lotfi G, Mohebbi S, Mohammadian Berneti A, Amanlou M, Salehabadi H. "Identification of Potential Inhibitors for Poly(Adp-Ribose) Polymerase-10 (Parp10): Virtual Screening, Molecular Docking, and Molecular Dynamics Simulations." ChemistrySelect 9, no. 39 (2024): -.
Harvard	Lotfi G et al. (2024) 'Identification of Potential Inhibitors for Poly(Adp-Ribose) Polymerase-10 (Parp10): Virtual Screening, Molecular Docking, and Molecular Dynamics Simulations', ChemistrySelect, 9(39), pp. -.
Vancouver	Lotfi G, Mohebbi S, Mohammadian Berneti A, Amanlou M, Salehabadi H. Identification of Potential Inhibitors for Poly(Adp-Ribose) Polymerase-10 (Parp10): Virtual Screening, Molecular Docking, and Molecular Dynamics Simulations. ChemistrySelect. 2024;9(39):-.
BibTex	@article{ author = {Lotfi G and Mohebbi S and Mohammadian Berneti A and Amanlou M and Salehabadi H}, title = {Identification of Potential Inhibitors for Poly(Adp-Ribose) Polymerase-10 (Parp10): Virtual Screening, Molecular Docking, and Molecular Dynamics Simulations}, journal = {ChemistrySelect}, volume = {9}, number = {39}, pages = {-}, year = {2024} }
RIS	TY - JOUR AU - Lotfi G AU - Mohebbi S AU - Mohammadian Berneti A AU - Amanlou M AU - Salehabadi H TI - Identification of Potential Inhibitors for Poly(Adp-Ribose) Polymerase-10 (Parp10): Virtual Screening, Molecular Docking, and Molecular Dynamics Simulations JO - ChemistrySelect VL - 9 IS - 39 SP - EP - PY - 2024 ER -

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