What is it about?
The study is all abut developing of new, effective therapeutics for multiple myeloma, a type of cancer that produces monoclonal immunoglobulin protein. We have aimed to target HDAC6, an enzyme that regulates tubulin lysine 40 and participates in tumorigenesis and metastasis, to inhibit cancer cell proliferation and promote cell death. The study employs computer-aided drug design to screen and identify potent inhibitors of HDAC6 from five different chemical databases. Three molecules, namely CHEMBL2425964, CHEMBL2425966, and CSC067477144, have shown strong binding affinity at the active site of HDAC6, low toxicity, and high stability. Inhibiting HDAC6 with these molecules could lead to AKT and ERK dephosphorylation, reduced cell proliferation, and cancer cell death.
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Why is it important?
The above study is important because it aims to develop new, effective therapeutics for multiple myeloma, a type of cancer that produces monoclonal immunoglobulin protein. Currently available therapies for multiple myeloma are associated with toxicity and resistance, making it difficult to treat the disease effectively. Inhibition of HDAC6, an enzyme that participates in tumorigenesis and metastasis, is emerging as a potential method for treating cancer. The study employs computer-aided drug design to screen and identify potent inhibitors of HDAC6 from five different chemical databases, which can lead to the development of new drugs with improved efficacy and fewer side effects for the treatment of multiple myeloma. The study results, which identified three molecules with strong binding affinity at the active site of HDAC6 and low toxicity, offer a promising avenue for further research and drug development. Therefore, this study is important in advancing our understanding of the treatment of multiple myeloma and in developing new drugs to combat the disease.
Perspectives
From a medical perspective, the study is important as it explores a potential new approach to treat multiple myeloma, a type of cancer that produces monoclonal immunoglobulin protein. The current therapies for multiple myeloma are associated with toxicity and resistance, and there is an increasing demand for novel, effective therapeutics. By targeting HDAC6, the study offers a potential new avenue for drug development, which could lead to the development of new drugs with improved efficacy and fewer side effects for the treatment of multiple myeloma. From a scientific perspective, the study highlights the importance of computer-aided drug design in the drug development process. By employing a structure-based virtual screening approach and filtering for various drug-likeness, ADME, toxicity, consensus molecular docking, and MD simulation, the study was able to identify three molecules with strong binding affinity at the active site of HDAC6. The study results demonstrate the potential of computer-aided drug design to accelerate drug development by reducing the time and cost required for traditional experimental methods.
Abhijit Debnath
Noida Institute of Engineering and Technology
Read the Original
This page is a summary of: In silico Identification of HDAC Inhibitors for Multiple Myeloma: A
Structure-based Virtual Screening, Drug Likeness, ADMET Profiling,
Molecular Docking, and Molecular Dynamics Simulation Study, Letters in Drug Design & Discovery, May 2024, Bentham Science Publishers,
DOI: 10.2174/1570180820666230125102954.
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