In-Silico Study: Potential Inhibitor of Cyclin-Dependent Kinase 6 (CDK6) from Natural Plant Compounds for Melanoma Treatment

Putri Aliya Ahadini; Adhyatma Ismu Reihan; Muhamad Bagus Wira Utama; Siti Khaerunnisa; Fadilah Fadilah

doi:10.20473/juxta.V13I22022.93-99

In-Silico Study: Potential Inhibitor of Cyclin-Dependent Kinase 6 (CDK6) from Natural Plant Compounds for Melanoma Treatment

Putri Aliya Ahadini, Adhyatma Ismu Reihan, Muhamad Bagus Wira Utama, Siti Khaerunnisa, Fadilah Fadilah

Department of Medical Chemistry Pre Clinic

Research output: Contribution to journal › Article › peer-review

Abstract

Introduction: Melanoma is the most aggressive and dangerous type of skin cancer. It usually occurs in the skin because melanocytes originate from the neural crest cells that migrate. A previous study stated misregulation of cyclin-dependent kinase 6 (CDK6) had a role in melanoma progression. This study aimed to identify the potential natural compound targeting and modulating the CDK6.
Methods: This was an investigative study using in-silico docking analysis to search for compatible ligands and potential inhibitors to CDK6 protein. This study screened 46 natural compounds based on the drug-likeliness based on Lipinski's rules of five and used PyRx (AutoDock Vina) software for the initial screening. 10 compounds with the highest binding energy underwent docking simulation using Molecular Operating Environment (MOE) software.
Results: Chlorogenic acid, guattegaumerine, luteolin, and acronycine were potential natural compounds in plants as CDK6 inhibitors.
Conclusion: This study found that chlorogenic acid was the most potential to be an inhibitor of CDK6 compared to other compounds screened.

Original language	English
Pages (from-to)	93-99
Journal	JUXTA: Jurnal Ilmiah Mahasiswa Kedokteran Universitas Airlangga
Volume	13
Issue number	2
DOIs	https://doi.org/10.20473/juxta.V13I22022.93-99
Publication status	Published - 2022

Keywords

CDK6
In-silico
Life expectancy
Melanoma
Natural plant compounds

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.20473/juxta.V13I22022.93-99

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title = "In-Silico Study: Potential Inhibitor of Cyclin-Dependent Kinase 6 (CDK6) from Natural Plant Compounds for Melanoma Treatment",

abstract = "Introduction: Melanoma is the most aggressive and dangerous type of skin cancer. It usually occurs in the skin because melanocytes originate from the neural crest cells that migrate. A previous study stated misregulation of cyclin-dependent kinase 6 (CDK6) had a role in melanoma progression. This study aimed to identify the potential natural compound targeting and modulating the CDK6.Methods: This was an investigative study using in-silico docking analysis to search for compatible ligands and potential inhibitors to CDK6 protein. This study screened 46 natural compounds based on the drug-likeliness based on Lipinski's rules of five and used PyRx (AutoDock Vina) software for the initial screening. 10 compounds with the highest binding energy underwent docking simulation using Molecular Operating Environment (MOE) software.Results: Chlorogenic acid, guattegaumerine, luteolin, and acronycine were potential natural compounds in plants as CDK6 inhibitors.Conclusion: This study found that chlorogenic acid was the most potential to be an inhibitor of CDK6 compared to other compounds screened.",

keywords = "CDK6, In-silico, Life expectancy, Melanoma, Natural plant compounds",

author = "Ahadini, {Putri Aliya} and Reihan, {Adhyatma Ismu} and Utama, {Muhamad Bagus Wira} and Siti Khaerunnisa and Fadilah Fadilah",

year = "2022",

doi = "10.20473/juxta.V13I22022.93-99",

language = "English",

volume = "13",

pages = "93--99",

journal = "JUXTA: Jurnal Ilmiah Mahasiswa Kedokteran Universitas Airlangga",

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}

In-Silico Study: Potential Inhibitor of Cyclin-Dependent Kinase 6 (CDK6) from Natural Plant Compounds for Melanoma Treatment. / Ahadini, Putri Aliya; Reihan, Adhyatma Ismu; Utama, Muhamad Bagus Wira et al.
In: JUXTA: Jurnal Ilmiah Mahasiswa Kedokteran Universitas Airlangga, Vol. 13, No. 2, 2022, p. 93-99.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - In-Silico Study: Potential Inhibitor of Cyclin-Dependent Kinase 6 (CDK6) from Natural Plant Compounds for Melanoma Treatment

AU - Ahadini, Putri Aliya

AU - Reihan, Adhyatma Ismu

AU - Utama, Muhamad Bagus Wira

AU - Khaerunnisa, Siti

AU - Fadilah, Fadilah

PY - 2022

Y1 - 2022

N2 - Introduction: Melanoma is the most aggressive and dangerous type of skin cancer. It usually occurs in the skin because melanocytes originate from the neural crest cells that migrate. A previous study stated misregulation of cyclin-dependent kinase 6 (CDK6) had a role in melanoma progression. This study aimed to identify the potential natural compound targeting and modulating the CDK6.Methods: This was an investigative study using in-silico docking analysis to search for compatible ligands and potential inhibitors to CDK6 protein. This study screened 46 natural compounds based on the drug-likeliness based on Lipinski's rules of five and used PyRx (AutoDock Vina) software for the initial screening. 10 compounds with the highest binding energy underwent docking simulation using Molecular Operating Environment (MOE) software.Results: Chlorogenic acid, guattegaumerine, luteolin, and acronycine were potential natural compounds in plants as CDK6 inhibitors.Conclusion: This study found that chlorogenic acid was the most potential to be an inhibitor of CDK6 compared to other compounds screened.

AB - Introduction: Melanoma is the most aggressive and dangerous type of skin cancer. It usually occurs in the skin because melanocytes originate from the neural crest cells that migrate. A previous study stated misregulation of cyclin-dependent kinase 6 (CDK6) had a role in melanoma progression. This study aimed to identify the potential natural compound targeting and modulating the CDK6.Methods: This was an investigative study using in-silico docking analysis to search for compatible ligands and potential inhibitors to CDK6 protein. This study screened 46 natural compounds based on the drug-likeliness based on Lipinski's rules of five and used PyRx (AutoDock Vina) software for the initial screening. 10 compounds with the highest binding energy underwent docking simulation using Molecular Operating Environment (MOE) software.Results: Chlorogenic acid, guattegaumerine, luteolin, and acronycine were potential natural compounds in plants as CDK6 inhibitors.Conclusion: This study found that chlorogenic acid was the most potential to be an inhibitor of CDK6 compared to other compounds screened.

KW - CDK6

KW - In-silico

KW - Life expectancy

KW - Melanoma

KW - Natural plant compounds

UR - https://e-journal.unair.ac.id/JUXTA/article/view/36289

U2 - 10.20473/juxta.V13I22022.93-99

DO - 10.20473/juxta.V13I22022.93-99

M3 - Article

SN - 1907-3623

VL - 13

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JO - JUXTA: Jurnal Ilmiah Mahasiswa Kedokteran Universitas Airlangga

JF - JUXTA: Jurnal Ilmiah Mahasiswa Kedokteran Universitas Airlangga

IS - 2

ER -

In-Silico Study: Potential Inhibitor of Cyclin-Dependent Kinase 6 (CDK6) from Natural Plant Compounds for Melanoma Treatment

Abstract

Keywords

UN SDGs

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