4.7 Article

Synthesis, evaluation, molecular dynamics simulation and targets identification of novel pyrazole-containing imide derivatives

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Biochemistry & Molecular Biology

Repurposing simeprevir, calpain inhibitor IV and a cathepsin F inhibitor against SARS-CoV-2 and insights into their interactions with Mpro

J. Abhithaj et al.

Summary: This study screened the DrugBank database to identify approved or experimental phase drugs that can be repurposed against the main protease of SARS-CoV-2. Several potential candidates were identified, including the approved drugs Cobicistat, Larotrectinib, and Simeprevir. Molecular docking and dynamics simulations confirmed the effectiveness of Simeprevir in inhibiting SARS-CoV-2.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Article Biochemistry & Molecular Biology

Identification of new potential cyclooxygenase-2 inhibitors: insight from high throughput virtual screening of 18 million compounds combined with molecular dynamic simulation and quantum mechanics

Leily Saremi et al.

Summary: The study focused on the potential COX-2 inhibitors, with ZINC16934653 and ZINC40484701 showing high affinity and activity. Molecular dynamics simulations indicated that ZINC40484701 may be a more preferred candidate for further analysis.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

Article Biochemistry & Molecular Biology

Evaluation of potential drugs against leishmaniasis targeting catalytic subunit of Leishmania donovani nuclear DNA primase using ligand based virtual screening, docking and molecular dynamics approaches

Deep Bhowmik et al.

Summary: Ld-PriS has been identified as a potential target for drug application against Leishmania parasite, with promising compounds showing safety towards the host normal replication mechanism. Simulation studies suggest that ZINC000009219046, ZINC000025998119, and ZINC000004677901 may serve as potential lead compounds for developing new drugs against leishmaniasis.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

Article Biochemistry & Molecular Biology

Binding and stability of indirubin-3-monoxime in the GSK3β enzyme: a molecular dynamics simulation and binding free energy study

Kandasamy Saravanan et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020)

Article Chemistry, Medicinal

Identify liver X receptor β modulator building blocks by developing a fluorescence polarization-based competition assay

Zizhen Zhang et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2019)

Review Biochemistry & Molecular Biology

Synthesis and Pharmacological Activities of Pyrazole Derivatives: A Review

Khalid Karrouchi et al.

MOLECULES (2018)

Article Biochemistry & Molecular Biology

Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domain

Geoffrey M. Gray et al.

JOURNAL OF MOLECULAR MODELING (2017)

Review Chemistry, Multidisciplinary

Review: biologically active pyrazole derivatives

Anam Ansari et al.

NEW JOURNAL OF CHEMISTRY (2017)

Article Biochemistry & Molecular Biology

Design, synthesis and anticancer evaluation of novel pyrazole, pyrazolo[3,4-d]pyrimidine and their glycoside derivatives

Ibrahim F. Nassar et al.

NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS (2017)

Article Biochemistry & Molecular Biology

Azadirachtin(A) distinctively modulates subdomain 2 of actin - novel mechanism to induce depolymerization revealed by molecular dynamics study

R. Pravin Kumar et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2016)

Article Chemistry, Multidisciplinary

DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures

Li Rao et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)

Article Biophysics

Small Peptide Binding Stiffens the Ubiquitin-like Protein SUMO1

Hema Chandra Kotamarthi et al.

BIOPHYSICAL JOURNAL (2015)

Article Chemistry, Medicinal

g_mmpbsa-A GROMACS Tool for High-Throughput MM-PBSA Calculations

Rashmi Kumari et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)

Article Biochemistry & Molecular Biology

New Potential Antitumor Pyrazole Derivatives: Synthesis and Cytotoxic Evaluation

George Mihai Nitulescu et al.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2013)

Article Biochemistry & Molecular Biology

Design, synthesis and evaluation of novel metalloproteinase inhibitors based on L-tyrosine scaffold

Xian-Chao Cheng et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2012)

Article Multidisciplinary Sciences

Scaffold-Based Pan-Agonist Design for the PPARα, PPARβ and PPARγ Receptors

Li-Song Zhang et al.

PLOS ONE (2012)

Article Chemistry, Medicinal

Discovery of TAK-733, a potent and selective MEK allosteric site inhibitor for the treatment of cancer

Qing Dong et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2011)

Article Biology

Water-mediated ionic interactions in protein structures

R. Sabarinathan et al.

JOURNAL OF BIOSCIENCES (2011)

Article Biochemistry & Molecular Biology

Role of physicochemical properties in the activation of peroxisome proliferator-activated receptor δ

Vinicius G. Maltarollo et al.

JOURNAL OF MOLECULAR MODELING (2011)

Review Biochemistry & Molecular Biology

A structural view of nuclear hormone receptor: endocrine disruptor interactions

Albane le Maire et al.

CELLULAR AND MOLECULAR LIFE SCIENCES (2010)

Article Chemistry, Medicinal

Synthesis of new pyrazole derivatives and their anticancer evaluation

George Mihai Nitulescu et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2010)

Article Chemistry, Medicinal

3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors

Sugunadevi Sakkiah et al.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2010)

Article Biochemistry & Molecular Biology

PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach

Xiaofeng Liu et al.

NUCLEIC ACIDS RESEARCH (2010)

Article Biochemistry & Molecular Biology

The SDR (short-chain dehydrogenase/reductase and related enzymes) nomenclature initiative

Bengt Persson et al.

CHEMICO-BIOLOGICAL INTERACTIONS (2009)

Review Medicine, General & Internal

Fatty acid binding protein: Localization and functional significance in the brain

Yuji Owada

TOHOKU JOURNAL OF EXPERIMENTAL MEDICINE (2008)

Article Biochemistry & Molecular Biology

Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms

L Wright et al.

CHEMISTRY & BIOLOGY (2004)

Article Biochemistry & Molecular Biology

Localization of the RAR interaction domain of cellular retinoic acid binding protein-II

A Budhu et al.

JOURNAL OF MOLECULAR BIOLOGY (2001)