Cargando…

In-silico molecular modelling, MM/GBSA binding free energy and molecular dynamics simulation study of novel pyrido fused imidazo[4,5-c]quinolines as potential anti-tumor agents

With an alarming increase in the number of cancer patients and a variety of tumors, it is high time for intensive investigation on more efficient and potent anti-tumor agents. Though numerous agents have enriched the literature, still there exist challenges, with the availability of different target...

Descripción completa

Detalles Bibliográficos
Autores principales:	Dasmahapatra, Upala, Kumar, Chitluri Kiran, Das, Soumyadip, Subramanian, Prathima Thimma, Murali, Poornimaa, Isaac, Arnold Emerson, Ramanathan, Karuppasamy, MM, Balamurali, Chanda, Kaushik
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9566731/ https://www.ncbi.nlm.nih.gov/pubmed/36247684 http://dx.doi.org/10.3389/fchem.2022.991369

Ejemplares similares

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
por: Genheden, Samuel, et al.
Publicado: (2015)

Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study
por: Sargolzaei, Mohsen
Publicado: (2021)

Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA
por: Mena-Ulecia, Karel, et al.
Publicado: (2015)

Modeling Peptide Nucleic Acid Binding Enthalpies Using MM-GBSA
por: Goodman, Jack, et al.
Publicado: (2022)

Synthetic approaches to potent heterocyclic inhibitors of tuberculosis: A decade review
por: Dasmahapatra, Upala, et al.
Publicado: (2022)

Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation
por: Chen, Jianzhong, et al.
Publicado: (2015)

Molecular docking of substituted pteridinones and pyrimidines to the ATP-binding site of the N-terminal domain of RSK2 and associated MM/GBSA and molecular field datasets
por: Casalvieri, Kimberly A., et al.
Publicado: (2020)

Predicting mutations deleterious to function in beta-lactamase TEM1 using MM-GBSA
por: Negron, Christopher, et al.
Publicado: (2019)

Protease inhibition, in vitro antibacterial and IFD/MM-GBSA studies of ciprofloxacin-based acetanilides
por: Akhtar, Rabia, et al.
Publicado: (2023)

Study of the Affinity between the Protein Kinase PKA and Peptide Substrates Derived from Kemptide Using Molecular Dynamics Simulations and MM/GBSA
por: Mena-Ulecia, Karel, et al.
Publicado: (2014)

Targeting SARS-CoV-2 main protease by teicoplanin: A mechanistic insight by docking, MM/GBSA and molecular dynamics simulation
por: Azam, Faizul, et al.
Publicado: (2021)

From Myricetin to the Discovery of Novel Natural Human ENPP1 Inhibitors: A Virtual Screening, Molecular Docking, Molecular Dynamics Simulation, and MM/GBSA Study
por: Song, Shaohan, et al.
Publicado: (2022)

Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein–RNA complexes
por: Chen, Fu, et al.
Publicado: (2018)

Molecular dynamics simulations and MM-GBSA reveal novel guanosine derivatives against SARS-CoV-2 RNA dependent RNA polymerase
por: Elfiky, Abdo A., et al.
Publicado: (2022)

Marine-Derived Compounds for CDK5 Inhibition in Cancer: Integrating Multi-Stage Virtual Screening, MM/GBSA Analysis and Molecular Dynamics Investigations
por: Shoaib, Tagyedeen H., et al.
Publicado: (2023)

Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics
por: Mohammed, Ahmed O., et al.
Publicado: (2022)

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin
por: Zhang, Xiaohua, et al.
Publicado: (2017)

Insight into the LFA-1/SARS-CoV-2 Orf7a Complex by Protein–Protein Docking, Molecular Dynamics, and MM-GBSA Calculations
por: Ongaro, Alberto, et al.
Publicado: (2021)

Investigation of nonsynonymous mutations in the spike protein of SARS-CoV-2 and its interaction with the ACE2 receptor by molecular docking and MM/GBSA approach
por: Aljindan, Reem Y., et al.
Publicado: (2021)

Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis
por: Basnet, Santosh, et al.
Publicado: (2023)

Deciphering Selectivity Mechanism of BRD9 and TAF1(2) toward Inhibitors Based on Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations
por: Wang, Lifei, et al.
Publicado: (2023)

Interactions between DC-SIGN and the envelope protein from Dengue and Zika viruses: a structural perspective based on molecular dynamics and MM/GBSA analyses
por: Menechino, Bruno Stein Barbosa, et al.
Publicado: (2023)

Binding Selectivity of Inhibitors toward Bromodomains BAZ2A and BAZ2B Uncovered by Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations
por: Wang, Lifei, et al.
Publicado: (2021)

Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA
por: Shi, Yunfan, et al.
Publicado: (2023)

Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach
por: Bello, Martiniano
Publicado: (2020)

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
por: Misini Ignjatović, Majda, et al.
Publicado: (2016)

Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) calculation
por: Pang, Jie, et al.
Publicado: (2020)

Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA
por: Bello, Martiniano, et al.
Publicado: (2020)

HawkDock: a web server to predict and analyze the protein–protein complex based on computational docking and MM/GBSA
por: Weng, Gaoqi, et al.
Publicado: (2019)

MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4(Zn)
por: Taylor, Mackenzie, et al.
Publicado: (2023)

Multi-target potential of Indian phytochemicals against SARS-CoV-2: A docking, molecular dynamics and MM-GBSA approach extended to Omicron B.1.1.529.
por: Roshni, Jency, et al.
Publicado: (2022)

Identification of natural inhibitors against angiotensin I converting enzyme for cardiac safety using induced fit docking and MM-GBSA studies
por: Vijayakumar, Balakrishnan, et al.
Publicado: (2014)

4-Hydrazinyl-1-isobutyl-1H-imidazo[4,5-c]quinoline
por: Loh, Wan-Sin, et al.
Publicado: (2011)

Discovery of a Selective 6-Hydroxy-1, 4-Diazepan-2-one Containing Butyrylcholinesterase Inhibitor by Virtual Screening and MM-GBSA Rescoring
por: Zhou, You, et al.
Publicado: (2020)

Virtual screening for oseltamivir-resistant a (H5N1) influenza neuraminidase from traditional Chinese medicine database: a combined molecular docking with molecular dynamics approach
por: Karthick, Vasudevan, et al.
Publicado: (2013)

1-Isobutyl-4-methoxy-1H-imidazo[4,5-c]quinoline
por: Fun, Hoong-Kun, et al.
Publicado: (2011)

Pyrido[2′,1′:2,3]imidazo[4,5-c]isoquinolin-5-amines as Potential Cytotoxic Agents against Human Neuroblastoma
por: Tber, Zahira, et al.
Publicado: (2021)

Insights into the Interaction Mechanisms of the Proviral Integration Site of Moloney Murine Leukemia Virus (Pim) Kinases with Pan-Pim Inhibitors PIM447 and AZD1208: A Molecular Dynamics Simulation and MM/GBSA Calculation Study
por: Chen, Qingqing, et al.
Publicado: (2019)

DCMP: database of cancer mutant protein domains
por: Emerson, Isaac Arnold, et al.
Publicado: (2021)

Seq12, Seq12m, and Seq13m, peptide analogues of the spike glycoprotein shows antiviral properties against SARS-CoV-2: An in silico study through molecular docking, molecular dynamics simulation, and MM-PB/GBSA calculations
por: Dutta, Kunal, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_5s1tlndcbf3kkp6hp11jrp4jbr