4.6 Article

Molecular modeling and in vitro antiproliferative activity studies of some imidazole and isoxazole derivatives

Related references

Note: Only part of the references are listed.
Article Biochemistry & Molecular Biology

Mce1R of Mycobacterium tuberculosis prefers long-chain fatty acids as specific ligands: a computational study

Dipanwita Maity et al.

Summary: Mce1R, a VanR-type regulator, transcriptionally regulates the mce1 operon of Mycobacterium tuberculosis by binding specific ligands. This study computationally identified Mce1R-specific ligands and found that it preferably binds to long-chain fatty acids, leading to distinct structural changes.

MOLECULAR DIVERSITY (2023)

Article Biochemistry & Molecular Biology

Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential antifungal pharmacophore site

Senem Akkoc et al.

Summary: Novel Schiff base derivatives were designed and synthesized, and their structures were characterized. The compounds showed low cytotoxic activity against cancer cell lines, but exhibited antimicrobial activity against various bacterial and fungal strains. The mode of action was explored through molecular docking and molecular dynamics simulation. The electrochemical properties of some compounds were analyzed by DFT calculations. The findings contribute to the design and development of new bioactive compounds.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

Article Biochemistry & Molecular Biology

QSAR Modeling, Molecular Docking and Cytotoxic Evaluation for Novel Oxidovanadium(IV) Complexes as Colon Anticancer Agents

Fatimah Y. Alomari et al.

Summary: Four new drug-based oxidovanadium (IV) complexes were synthesized and characterized. The results showed that these complexes exhibited good biological activity, especially [VO(CTZ)(2)]2H2O complex with high binding ability. Molecular docking and quantitative structure-activity relationship analysis also confirmed the potential of this complex.

MOLECULES (2022)

Review Biochemistry & Molecular Biology

Application of molecular dynamics simulation in biomedicine

Xiaodong Wu et al.

Summary: This review provides an overview of the applications of molecular dynamics (MD) simulation in the field of biomedicine, with a focus on protein conformational changes and drug discovery. The article discusses the key steps in preparing protein structures for MD simulation, summarizes the applications of commonly used force fields and MD simulations in scientific research, and introduces enhanced sampling methods and their common applications. Overall, MD simulation is a powerful tool for guiding experimental studies and gaining a deeper understanding of the relationship between protein structure and function.

CHEMICAL BIOLOGY & DRUG DESIGN (2022)

Article Chemistry, Medicinal

Synthesis, Antimicrobial Activity, and Molecular Modeling Studies of Some Benzoxazole Derivatives

Muhammed Tilahun Muhammed et al.

Summary: This study aimed to synthesize benzoxazole derivatives and investigate their antimicrobial activity and mechanism of action through antimicrobial susceptibility testing and computational analysis. The results showed that benzoxazole derivatives without a methylene bridge exhibited higher antimicrobial activity by inhibiting DNA gyrase. The compounds also demonstrated favorable pharmacokinetic properties. Further in vitro or in vivo studies are recommended to validate the findings from molecular modeling.

LETTERS IN DRUG DESIGN & DISCOVERY (2022)

Article Biochemistry & Molecular Biology

Synthesis, characterization, molecular docking, dynamics simulations, and in silico absorption, distribution, metabolism, and excretion (ADME) studies of new thiazolylhydrazone derivatives as butyrylcholinesterase inhibitors

Aysen Isik et al.

Summary: Two novel series of thiazolylhydrazone derivatives were synthesized and evaluated for their inhibitory activities against acetylcholinesterase and butyrylcholinesterase. The results showed weak inhibitory effects on acetylcholinesterase but promising results on butyrylcholinesterase. One compound carrying a nitro substituent exhibited the most promising activity.

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION C-A JOURNAL OF BIOSCIENCES (2022)

Article Biochemistry & Molecular Biology

Design, Synthesis, Kinetic Analysis and Pharmacophore-Directed Discovery of 3-Ethylaniline Hybrid Imino-Thiazolidinone as Potential Inhibitor of Carbonic Anhydrase II: An Emerging Biological Target for Treatment of Cancer

Atteeque Ahmed et al.

Summary: Carbonic anhydrase inhibitors are important for the treatment of various cancers. In this study, ten novel compounds were synthesized and compound 6e showed the highest inhibition of carbonic anhydrase II. In vitro and in silico investigations suggest that compound 6e has the potential to be an effective inhibitor, and further research is needed for clinical application.

BIOMOLECULES (2022)

Article Chemistry, Medicinal

Molecular Docking: Principles, Advances, and its Applications in Drug Discovery

Muhammed Tilahun Muhammed et al.

Letters in Drug Design & Discovery (2022)

Review Chemistry, Medicinal

Camptothecin's journey from discovery to WHO Essential Medicine: Fifty years of promise

Noura Khaiwa et al.

Summary: Nature provides a rich source of compounds for treating diseases, including camptothecin and its derivatives for potential cancer treatment. Despite limitations of camptothecin, its analogues have been clinically approved and widely used for cancer treatment, with ongoing discovery of novel compounds.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2021)

Review Biochemistry & Molecular Biology

DNA topoisomerases as molecular targets for anticancer drugs

Kamila Buzun et al.

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2020)

Article Pharmacology & Pharmacy

In silico ADME and Toxicity Prediction of Ceftazidime and Its Impurities

Ying Han et al.

FRONTIERS IN PHARMACOLOGY (2019)

Review Mathematical & Computational Biology

Progress in molecular docking

Jiyu Fan et al.

QUANTITATIVE BIOLOGY (2019)

Article Chemistry, Medicinal

Topoisomerases: Resistance versus Sensitivity, How Far We Can Go?

Sandhya Bansal et al.

MEDICINAL RESEARCH REVIEWS (2017)

Article Biochemistry & Molecular Biology

In silico ADME-Tox modeling: progress and prospects

Saeed Alqahtani

EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2017)

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)

Software Review Chemistry, Multidisciplinary

Computer Review of ChemDraw Ultra 12.0

Kimberley R. Cousins

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Article Chemistry, Medicinal

A bioavailability score

YC Martin

JOURNAL OF MEDICINAL CHEMISTRY (2005)

Article Chemistry, Medicinal

Structures of three classes of anticancer agents bound to the human topoisomerase I-DNA covalent complex

BL Staker et al.

JOURNAL OF MEDICINAL CHEMISTRY (2005)

Article Biochemical Research Methods

PRODRG:: a tool for high-throughput crystallography of protein-ligand complexes

AW Schüttelkopf et al.

ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2004)

Article Multidisciplinary Sciences

The mechanism of topoisomerase I poisoning by a camptothecin analog

BL Staker et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)