Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches

Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches

Abstract Primary hyperoxaluria type 1 (PHT1) treatment is mainly focused on inhibiting the enzyme glycolate oxidase, which plays a pivotal role in the production of glyoxylate, which undergoes oxidation to produce oxalate. When the renal secretion capacity exceeds, calcium oxalate forms stones that...

Full description

Bibliographic Details
Main Authors:	Nicolás Cabrera, Sebastián A. Cuesta, José R. Mora, José Luis Paz, Edgar A. Márquez, Patricio J. Espinoza-Montero, Yovani Marrero-Ponce, Noel Pérez, Ernesto Contreras-Torres
Format:	Article
Language:	English
Published:	Nature Portfolio 2022-11-01
Series:	Scientific Reports
Online Access:	https://doi.org/10.1038/s41598-022-24196-4

Similar Items

In Silico Searching for Alternative Lead Compounds to Treat Type 2 Diabetes through a QSAR and Molecular Dynamics Study
by: Nicolás Cabrera, et al.
Published: (2022-01-01)

QSAR Studies, Molecular Docking, Molecular Dynamics, Synthesis, and Biological Evaluation of Novel Quinolinone-Based Thiosemicarbazones against <i>Mycobacterium tuberculosis</i>
by: Jhesua Valencia, et al.
Published: (2022-12-01)

Modelling the Anti-Methicillin-Resistant <em>Staphylococcus Aureus</em> (MRSA) Activity of Cannabinoids: A QSAR and Docking Study
by: Eliceo Cortes, et al.
Published: (2020-08-01)

Lipoxygenase Inhibition Activity of Coumarin Derivatives—QSAR and Molecular Docking Study
by: Melita Lončarić, et al.
Published: (2020-07-01)

Design of New Derivatives of Dimedone Molecules Using QSAR and Docking Molecular
by: Khaoula Mkhayar, et al.
Published: (2022-11-01)

QSAR AND MOLECULAR DOCKING STUDY OF GONADOTROPIN-RELEASING HORMONE RECEPTOR INHIBITORS
by: David Ebuka Arthur, et al.
Published: (2022-09-01)

Probing the origins of human acetylcholinesterase inhibition via QSAR modeling and molecular docking
by: Saw Simeon, et al.
Published: (2016-08-01)

QSAR, DFT studies, docking molecular and simulation dynamic molecular of 2-styrylquinoline derivatives through their anticancer activity
by: Sara Zarougui, et al.
Published: (2023-11-01)

Design of a new potent Alzheimer's disease inhibitor based on QSAR, molecular docking and molecular dynamics investigations
by: Meriem Khedraoui, et al.
Published: (2023-12-01)

QSAR modeling, molecular docking and molecular dynamic simulation of phosphorus-substituted quinoline derivatives as topoisomerase I inhibitors
by: Mouad Lahyaoui, et al.
Published: (2023-06-01)

Benzo[g]quinazolines as antifungal against candidiasis: Screening, molecular docking, and QSAR investigations
by: Hatem A. Abuelizz, et al.
Published: (2023-06-01)

QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CLpro inhibitors
by: Niousha Soleymani, et al.
Published: (2023-04-01)

3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking
by: Hongrui Song, et al.
Published: (2011-08-01)

Pharmacophore, QSAR, molecular docking, molecular dynamics and ADMET study of trisubstituted benzimidazole derivatives as potent anti-tubercular agents
by: Anguraj Moulishankar, et al.
Published: (2024-06-01)

QSAR, Docking, and Molecular Dynamics Simulation Studies of Sigmacidins as Antimicrobials against <i>Streptococci</i>
by: Jiqing Ye, et al.
Published: (2022-04-01)

Design and Screening of New Lead Compounds for Autism Based on QSAR Model and Molecular Docking Studies
by: Yongjian Chen, et al.
Published: (2022-10-01)

QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease
by: Fucheng Song, et al.
Published: (2023-05-01)

3D-QSAR and molecular docking studies of aminothiazole derivatives as Lim kinase 1 inhibitors
by: Hou Jing-Xuan, et al.
Published: (2022-01-01)

QSAR AND MOLECULAR DOCKING BASED DESIGN OF SOME N-BENZYLACETAMIDE AS Γ-AMINOBUTYRATE-AMINOTRANSFERASE INHIBITORS
by: O. Adedirin, et al.
Published: (2018-01-01)

Molecular docking studies of Pyranose-2-oxidase from trametes multicolor
by: Noorbatcha, Ibrahim Ali, et al.
Published: (2013)

Integrative Approach for Designing Novel Triazole Derivatives as α-Glucosidase Inhibitors: QSAR, Molecular Docking, ADMET, and Molecular Dynamics Investigations
by: Oussama Abchir, et al.
Published: (2024-02-01)

QSAR modelling, molecular docking, molecular dynamic and ADMET prediction of pyrrolopyrimidine derivatives as novel Bruton’s tyrosine kinase (BTK) inhibitors
by: Mourad Aloui, et al.
Published: (2024-01-01)

Synthesis, characterization, antibacterial activity of thiosemicarbazones derivatives and their computational approaches: Quantum calculation, molecular docking, molecular dynamic, ADMET, QSAR
by: Mahbub Alam, et al.
Published: (2023-06-01)

QSAR and Molecular Docking Studies of Pyrimidine-Coumarin-Triazole Conjugates as Prospective Anti-Breast Cancer Agents
by: Arun Kumar Subramani, et al.
Published: (2022-03-01)

Biological Activities Related to Plant Protection and Environmental Effects of Coumarin Derivatives: QSAR and Molecular Docking Studies
by: Vesna Rastija, et al.
Published: (2021-07-01)

QSAR Modeling, Molecular Docking and Cytotoxic Evaluation for Novel Oxidovanadium(IV) Complexes as Colon Anticancer Agents
by: Fatimah Y. Alomari, et al.
Published: (2022-01-01)

QSAR studies of angiotensin converting enzyme inhibitors using CoMFA, CoMSIA and molecular docking
by: Tong Jian-Bo, et al.
Published: (2021-01-01)

Combined 3D-QSAR, molecular docking and dynamics simulations studies to model and design TTK inhibitors
by: Noureen Ashraf, et al.
Published: (2022-11-01)

Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents
by: Said El Rhabori, et al.
Published: (2024-06-01)

Anti-HIV Potential of Beesioside I Derivatives as Maturation Inhibitors: Synthesis, 3D-QSAR, Molecular Docking and Molecular Dynamics Simulations
by: Zixuan Zhao, et al.
Published: (2023-01-01)

A Combination of 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation Studies of Benzimidazole-Quinolinone Derivatives as iNOS Inhibitors
by: Peixun Liu, et al.
Published: (2012-09-01)

The novel 4-hydroxyphenylpyruvate dioxygenase inhibitors in vivo and in silico approach: 3D-QSAR analysis, molecular docking, bioassay and molecular dynamics
by: Juan Shi, et al.
Published: (2022-07-01)

Terpenic Constituents of Essential Oils with Larvicidal Activity against <i>Aedes Aegypti</i>: A QSAR and Docking Molecular Study
by: Adrián Ulises Cruz-Castillo, et al.
Published: (2023-03-01)

QSAR modeling, molecular docking, dynamic simulation and ADMET study of novel tetrahydronaphthalene derivatives as potent antitubercular agents
by: Anguraj Moulishankar, et al.
Published: (2023-11-01)

Molecular Docking and QSAR Studies as Computational Tools Exploring the Rescue Ability of F508del CFTR Correctors
by: Giada Righetti, et al.
Published: (2020-10-01)

Design of Novel IRAK4 Inhibitors Using Molecular Docking, Dynamics Simulation and 3D-QSAR Studies
by: Swapnil P. Bhujbal, et al.
Published: (2022-09-01)

Generation of Non-Nucleotide CD73 Inhibitors Using a Molecular Docking and 3D-QSAR Approach
by: Swapnil P. Bhujbal, et al.
Published: (2021-11-01)

3D- and 2D-QSAR models’ study and molecular docking of novel nitrogen-mustard compounds for osteosarcoma
by: Wenkun Zhuo, et al.
Published: (2023-03-01)

Design of Potent Inhibitors Targeting the Main Protease of SARS-CoV-2 Using QSAR Modeling, Molecular Docking, and Molecular Dynamics Simulations
by: Mehdi Oubahmane, et al.
Published: (2023-04-01)

Towards designing of a potential new HIV-1 protease inhibitor using QSAR study in combination with Molecular docking and Molecular dynamics simulations
by: Mouna Baassi, et al.
Published: (2023-01-01)