In Silico Molecular Interaction Studies of Suberoylanilide Hydroxamic Acid and Its Modified Compounds with Histones Deacetylase Class II &amp;lt;i&amp;gt;Homo sapiens&amp;lt;/i&amp;gt; as Curative Measure towards Cervical Cancer

Tambunan, Usman Sumo Friend; Parikesit, Arli Aditya; Prasetia, Tirtana; Kerami, Djati

doi:10.4236/eng.2013.510b043

Cited by 4 publications

(3 citation statements)

References 12 publications

(18 reference statements)

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“…The starting point of the development of our pipeline was the optimization of docking method, which would be improved later on [ 57 ]. Our experience in HPV drug design was based on design of organic compounds as drug candidates [ 46 , 58 ]. However, as carbon and boron based compounds have some similarity of physicochemical properties, the utilization of boron as carbon substitute for drug candidate becomes more feasible [ 59 ].…”

Section: Resultsmentioning

confidence: 99%

Utilization of Boron Compounds for the Modification of Suberoyl Anilide Hydroxamic Acid as Inhibitor of Histone Deacetylase Class II Homo sapiens

Bakri

Parikesit

Satriyanto

et al. 2014

Advances in Bioinformatics

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Histone deacetylase (HDAC) has a critical function in regulating gene expression. The inhibition of HDAC has developed as an interesting anticancer research area that targets biological processes such as cell cycle, apoptosis, and cell differentiation. In this study, an HDAC inhibitor that is available commercially, suberoyl anilide hydroxamic acid (SAHA), has been modified to improve its efficacy and reduce the side effects of the compound. Hydrophobic cap and zinc-binding group of these compounds were substituted with boron-based compounds, whereas the linker region was substituted with p-aminobenzoic acid. The molecular docking analysis resulted in 8 ligands with ΔG binding value more negative than the standards, SAHA and trichostatin A (TSA). That ligands were analyzed based on the nature of QSAR, pharmacological properties, and ADME-Tox. It is conducted to obtain a potent inhibitor of HDAC class II Homo sapiens. The screening process result gave one best ligand, Nova2 (513246-99-6), which was then further studied by molecular dynamics simulations.

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Section: Resultsmentioning

confidence: 99%

Utilization of Boron Compounds for the Modification of Suberoyl Anilide Hydroxamic Acid as Inhibitor of Histone Deacetylase Class II Homo sapiens

Bakri

Parikesit

Satriyanto

et al. 2014

Advances in Bioinformatics

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“…Also, large scale clinical studies are sometimes becoming a big challenge for the researchers [11]. The correlation of pharmacogenomics and cancer would expand the specific anticancer drugs with better chemotherapeutic outcomes [12][13][14][15]. There are prominent examples with recent clinical and pharmaceutical restrains where the molecular based mechanisms are involved in various drug responses were observed among the patients and diagnosed with the similar diseases [16,17].…”

Section: Pharmacogenomics: Overviewmentioning

confidence: 99%

Pharmacogenomics: Overview, Applications, and Recent Developments

Shukla¹

2021

Drug Design - Novel Advances in the Omics Field and Applications

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Pharmacogenomics is defined as the study of genes and how an individual response is affected due to drugs. Pharmacogenomics is an emerging new branch with combination of both pharmacology (the branch of science that deals with study of drugs) as well as genomics (the branch of science that deals with study of genes) for development of effective doses and safe medications tailored according an individual patient genetic makeup. Human Genome Project is one of the crucial projects in which researchers are developing and learning relation in genes and its effect on the body’s response to medications. Difference in genetic makeup provides difference in effectiveness of medication and in future to predict effectiveness of medication for an individual and to study existence of adverse drug reactions. Besides advancement in the field of science and technology till date pharmacogenomics hangs in infancy. There is limited use of pharmacogenomics, but still, novel approaches are under clinical trials. In near future, pharmacogenomics will enable development of tailor-made therapeutics for treating widespread health problems like neurodegenerative, cardiovascular disorders, HIV, cancer, asthma, etc.

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“…Hence, we have successfully generated SAHA derivatives and tested them by molecular docking and dynamics tools [27,28]. Hence, we elucidated the molecular interactions of the ligands in high-resolution graphics, as shown in figures 1 [29]. We also used boron in the modifications of SAHA, Ligand Nova2 (513246-99-6) obtained as the best result of docking [30].…”

Section: In Silico Hpv Drug Developmentmentioning

confidence: 99%

The development of novel HPV Drugs by HDAC inhibitor based upon applied bioinformatics tool and their specialized algorithm

2019

Biointerface Res Appl Chem

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The HPV infection, which is the sole cause of cervical cancer, is a malicious threat for developing countries, for instance, Indonesia. Drug for coping HPV infection have been sold in the market namely SAHA or Vorinostat. Mainly, it works by inhibiting the Human Deacetylase Enzyme (HDAC) class II Homo sapiens. However, due to the contradicting report on its efficacy, a novel drug should be developed to remedy the resistance problem. Some groups have successfully developed novel HDAC inhibitors, based upon computational drug design.

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In Silico Molecular Interaction Studies of Suberoylanilide Hydroxamic Acid and Its Modified Compounds with Histones Deacetylase Class II <i>Homo sapiens</i> as Curative Measure towards Cervical Cancer

Cited by 4 publications

References 12 publications

Utilization of Boron Compounds for the Modification of Suberoyl Anilide Hydroxamic Acid as Inhibitor of Histone Deacetylase Class II Homo sapiens

Utilization of Boron Compounds for the Modification of Suberoyl Anilide Hydroxamic Acid as Inhibitor of Histone Deacetylase Class II Homo sapiens

Pharmacogenomics: Overview, Applications, and Recent Developments

The development of novel HPV Drugs by HDAC inhibitor based upon applied bioinformatics tool and their specialized algorithm

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