4.5 Article

In silico design, synthesis and anti-HIV activity of quinoline derivatives as non-nucleoside reverse transcriptase inhibitors (NNRTIs)

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

Anti-HIV potential of diarylpyrimidine derivatives as non-nucleoside reverse transcriptase inhibitors: design, synthesis, docking, TOPKAT analysis and molecular dynamics simulations

Vishal K. Singh et al.

Summary: The newly designed NNRTIs compounds have high binding affinity with HIV-1 RT and lower toxicity, showing potential as inhibitors against HIV-1 RT.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

Article Chemistry, Physical

Molecular modeling, QSAR analysis and antimicrobial properties of Schiff base derivatives of isatin

Richa Mishra et al.

Summary: A new series of novel Schiff bases have been synthesized and tested for their antimicrobial and antifungal activities, showing promising potential for future applications. The combination of test compounds with established antibiotics led to significantly enhanced potency, while molecular modeling indicated good interactions within the active site of the target enzyme. ADMET protocol predicted favorable properties for intestinal absorption, oral bioavailability and cell permeation of the test compounds.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Medicinal

Insilico drug repurposing using FDA approved drugs against Membrane protein of SARS-CoV-2

K. Abraham Peele et al.

Summary: This study investigated the use of approved drugs from the SuperDRUG2 database against the M-protein of SARS-CoV-2 through molecular docking and molecular dynamics simulations. The results identified several drugs with high binding affinity, particularly Colchicine, as potential candidates for further in vitro studies against SARS-CoV-2 M-protein, providing a promising approach for combating COVID-19.

JOURNAL OF PHARMACEUTICAL SCIENCES (2021)

Article Biochemistry & Molecular Biology

Schiff base clubbed benzothiazole: synthesis, potent antimicrobial and MCF-7 anticancer activity, DNA cleavage and computational study

Virendra R. Mishra et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2020)

Article Biology

Structure based virtual screening of the Ebola virus trimeric glycoprotein using consensus scoring

Abdulmujeeb T. Onawole et al.

COMPUTATIONAL BIOLOGY AND CHEMISTRY (2018)

Review Neurosciences

Molecular Dynamics Simulation for All

Scott A. Hollingsworth et al.

NEURON (2018)

Article Chemistry, Medicinal

Computational Dehydration of Crystalline Hydrates Using Molecular Dynamics Simulations

Anders S. Larsen et al.

JOURNAL OF PHARMACEUTICAL SCIENCES (2017)

Article Chemistry, Medicinal

Anti-HIV Drug Discovery and Development: Current Innovations and Future Trends

Peng Zhan et al.

JOURNAL OF MEDICINAL CHEMISTRY (2016)

Article Chemistry, Medicinal

Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS

Arun K. Ghosh et al.

JOURNAL OF MEDICINAL CHEMISTRY (2016)

Article Chemistry, Medicinal

Design and anti-HIV activity of arylsulphonamides as non-nucleoside reverse transcriptase inhibitors

Anuradha Singh et al.

MEDICINAL CHEMISTRY RESEARCH (2016)

Article Multidisciplinary Sciences

Structural insights into conformational stability of both wild-type and mutant EZH2 receptor

Imlimaong Aier et al.

SCIENTIFIC REPORTS (2016)

Review Pharmacology & Pharmacy

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

Samuel Genheden et al.

EXPERT OPINION ON DRUG DISCOVERY (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

Contribution of hydrogen bonds to protein stability

C. Nick Pace et al.

PROTEIN SCIENCE (2014)

Article Biochemical Research Methods

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Sander Pronk et al.

BIOINFORMATICS (2013)

Article Chemistry, Multidisciplinary

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

Jing Huang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

Article Biochemistry & Molecular Biology

The RCSB Protein Data Bank: new resources for research and education

Peter W. Rose et al.

NUCLEIC ACIDS RESEARCH (2013)

Article Pharmacology & Pharmacy

Antiretroviral drugs

Erik De Clercq

CURRENT OPINION IN PHARMACOLOGY (2010)

Article Chemistry, Physical

Canonical sampling through velocity rescaling

Giovanni Bussi et al.

JOURNAL OF CHEMICAL PHYSICS (2007)