Cargando…

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (M(pro)) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

In the current study, a hybrid computational approach consisting of different computational methods to explore the molecular electronic structures, bioactivity and therapeutic potential of piperidine compounds against SARS-CoV-2. The quantum chemical methods are used to study electronic structures o...

Descripción completa

Detalles Bibliográficos
Autores principales:	Rafique, Amina, Muhammad, Shabbir, Iqbal, Javed, Al-Sehemi, Abdullah G., Alshahrani, Mohammad Y., Ayub, Khurshid, Gilani, Mazhar Amjad
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier B.V. 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10131809/ https://www.ncbi.nlm.nih.gov/pubmed/37151376 http://dx.doi.org/10.1016/j.molliq.2023.121904

Ejemplares similares

Recent Developments and Applications of the MMPBSA Method
por: Wang, Changhao, et al.
Publicado: (2018)

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O(2) Bond: A Key Step in Water Splitting Reactions
por: Kosar, Naveen, et al.
Publicado: (2022)

Demonstrating the Potential of Alkali Metal-Doped Cyclic C(6)O(6)Li(6) Organometallics as Electrides and High-Performance NLO Materials
por: Wajid, Sunaina, et al.
Publicado: (2021)

Endohedral metallofullerene electrides of Ca(12)O(12) with remarkable nonlinear optical response
por: Ahsan, Annum, et al.
Publicado: (2021)

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19
por: Ilyas, Mubashar, et al.
Publicado: (2022)

Computational investigation of a covalent triazine framework (CTF-0) as an efficient electrochemical sensor
por: Sarfaraz, Sehrish, et al.
Publicado: (2022)

MMPBSA Decomposition of the Binding Energy throughout a Molecular Dynamics Simulation of Amyloid-Beta (Aß(10−35)) Aggregation
por: Campanera, Josep M., et al.
Publicado: (2010)

Revisiting MMPBSA by Adoption of MC-Based Surface Area/Volume, ANI-ML Potentials, and Two-Valued Interior Dielectric Constant
por: Akkus, Ebru, et al.
Publicado: (2023)

Alkali metals doped cycloparaphenylene nanohoops: Promising nonlinear optical materials with enhanced performance
por: Rasul, Ruqiya, et al.
Publicado: (2023)

Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane
por: Sohaib, Muhammad, et al.
Publicado: (2023)

Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies
por: Baildya, Nabajyoti, et al.
Publicado: (2020)

Chlorhexidine and SARS-CoV-2 main protease: Molecular docking study
por: Grover, Vishakha, et al.
Publicado: (2022)

Exploring the new potential antiviral constituents of Moringa oliefera for SARS-COV-2 pathogenesis: An in silico molecular docking and dynamic studies
por: Muhammad, Shabbir, et al.
Publicado: (2021)

Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors
por: Cardoso, Wesley B., et al.
Publicado: (2021)

Identification of phytochemical inhibitors of SARS-CoV-2 protease 3CL(pro) from selected medicinal plants as per molecular docking, bond energies and amino acid binding energies
por: Ullah, Sami, et al.
Publicado: (2022)

Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies
por: Baildya, Nabajyoti, et al.
Publicado: (2022)

Synthesis and characterization of ferrocene-based thiosemicarbazones along with their computational studies for potential as inhibitors for SARS-CoV-2
por: Jawaria, Rifat, et al.
Publicado: (2021)

Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease
por: Marinho, Emanuelle Machado, et al.
Publicado: (2020)

1-Piperidine Propionic Acid as an Allosteric Inhibitor of Protease Activated Receptor-2
por: Chinellato, Monica, et al.
Publicado: (2023)

Molecular docking identification for the efficacy of natural limonoids against COVID-19 virus main protease
por: de Oliveira, Victor Moreira, et al.
Publicado: (2021)

Molecular docking and dynamics simulation of main protease of SARS-CoV-2 with naproxen derivative
por: K Hussein, Rageh, et al.
Publicado: (2023)

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

Piperidine scaffold as the novel P2-ligands in cyclopropyl-containing HIV-1 protease inhibitors: Structure-based design, synthesis, biological evaluation and docking study
por: Zhou, Huiyu, et al.
Publicado: (2020)

Molecular docking analysis of N-substituted Oseltamivir derivatives with the SARS-CoV-2 main protease
por: Belhassan, Assia, et al.
Publicado: (2020)

Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking
por: Cheng, Bijun, et al.
Publicado: (2020)

Molecular docking and dynamics simulation of FDA approved drugs with the main protease from 2019 novel coronavirus
por: Odhar, Hasanain Abdulhameed, et al.
Publicado: (2020)

Drug repurposing for SARS-CoV-2 main protease: Molecular docking and molecular dynamics investigations
por: Omer, Samia E., et al.
Publicado: (2022)

Molecular docking reveals the potential of Salvadora persica flavonoids to inhibit COVID-19 virus main protease
por: Owis, Asmaa I., et al.
Publicado: (2020)

Docking, thermodynamics and molecular dynamics (MD) studies of a non-canonical protease inhibitor, MP-4, from Mucuna pruriens
por: Kumar, Ashish, et al.
Publicado: (2018)

Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes
por: Kosar, Naveen, et al.
Publicado: (2023)

In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2
por: Al-Sehemi, Abdullah G., et al.
Publicado: (2022)

Finding potential inhibitors for Main protease (Mpro) of SARS-CoV-2 through virtual screening and MD simulation studies
por: Ahamed, N. Anis, et al.
Publicado: (2023)

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells
por: Rasool, Alvina, et al.
Publicado: (2021)

Decorating Mg(12)O(12) Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction
por: Allangawi, Abdulrahman, et al.
Publicado: (2023)

Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C(6)O(6)Li(6) electrides
por: Kosar, Naveen, et al.
Publicado: (2023)

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

Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations
por: Pham, Minh Quan, et al.
Publicado: (2020)

Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitor
por: Suryavanshi, Hemant, et al.
Publicado: (2022)

Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19
por: Hussein, R.K., et al.
Publicado: (2021)

Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study
por: Mahmud, Shafi, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_6uqetm2lqg024g20m9sjutb65u