Molecular docking approach to identify potential anticancer compounds from Begonia (Begonia sp)

Zubair, Muhammad Sulaiman; Anam, Syariful; Khumaidi, Akhmad; Susanto, Yuliet; Hidayat, M. Taufik; Ridhay, Ahmad

doi:10.1063/1.4958513

Cited by 16 publications

(11 citation statements)

References 20 publications

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“…When tested in vivo actein significantly inhibited blood vessel formation and decreased tumor size and metastasis through reducing the expression of angiogenic proteins (CD34 and Factor VIII) and metastasis-related VEGFR1 and C-X-C chemokine receptor type 4 (CXCR4) genes ( 128 ). The anticancer activity of triterpene glycosides was also documented by molecular docking conducted on phytochemical compounds from Begon ia sp., thus encouraging their direct isolation and assessment ( 129 ). The antiproliferative action of cycloartane-type triterpenes in sex-hormone dependent cancer can be corelated with the antagonist effect towards ER.…”

Section: Triterpenes As Therapeutic Agents In Sex Hormone-dependent Cmentioning

confidence: 99%

Natural Compounds in Sex Hormone-Dependent Cancers: The Role of Triterpenes as Therapeutic Agents

et al. 2021

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Sex hormone-dependent cancers currently contribute to the high number of cancer-related deaths worldwide. The study and elucidation of the molecular mechanisms underlying the progression of these tumors was a double-edged sword, leading to the expansion and development of new treatment options, with the cost of triggering more aggressive, therapy resistant relapses. The interaction of androgen, estrogen and progesterone hormones with specific receptors (AR, ER, PR) has emerged as a key player in the development and progression of breast, ovarian, prostate and endometrium cancers. Sex hormone-dependent cancers share a common and rather unique carcinogenesis mechanism involving the active role of endogenous and exogenous sex hormones to maintain high mitotic rates and increased cell proliferation thus increasing the probability of aberrant gene occurrence and accumulation highly correlated with abnormal cell division and the occurrence of malignant phenotypes. Cancer related hormone therapy has evolved, currently being associated with the blockade of other signaling pathways often associated with carcinogenesis and tumor progression in cancers, with promising results. However, despite the established developments, there are still several shortcomings to be addressed. Triterpenes are natural occurring secondary metabolites biosynthesized by various pathways starting from squalene cyclization. Due to their versatile therapeutic potential, including the extensively researched antiproliferative effect, these compounds are most definitely a cornerstone in the research and development of new natural/semisynthetic anticancer therapies. The present work thoroughly describes the ongoing research related to the antitumor activity of triterpenes in sex hormone-dependent cancers. Also, the current review highlights both the biological activity of various triterpenoid compounds and their featured mechanisms of action correlated with important chemical structural features.

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Section: Triterpenes As Therapeutic Agents In Sex Hormone-dependent Cmentioning

confidence: 99%

Natural Compounds in Sex Hormone-Dependent Cancers: The Role of Triterpenes as Therapeutic Agents

et al. 2021

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“…The redocking protocols are valid if the RMSD value is less than 2 Å. [ 6 ] The docking energy of ligands was then compared to native ligands.…”

Section: Aterials and M Ethodsmentioning

confidence: 99%

“…[ 4 5 ] Isolation of anticancer compound from Begonia sp based on the molecular docking approach was also reported. [ 6 6 8 ] Zingiberaceae, one of the most widely distributed plants in tropical and subtropical region, has 19 genus and 375 species distributed in Indonesia. Phytochemical and pharmacological properties of this plant were extensively studied by Indonesian researchers.…”

Section: Introductionmentioning

confidence: 99%

Docking study on anti-HIV-1 activity of secondary metabolites from Zingiberaceae plants

et al. 2020

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A BSTRACT Introduction: Human immunodeficiency virus type-1 (HIV-1) that causes acquired immunodeficiency syndrome (AIDS) has become a worldwide health problem today. There are approximately 30 anti-HIV-1 drugs that have been used in the treatment of AIDS. However, effective anti HIV-1 agents with less side affect and high inhibition potency are still in demand. Objective: The objective of this study was to identify the potential compounds from Zingiberaceae plants that might be active as anti-HIV-1 by molecular docking. Materials and Methods: Molecular docking simulation was performed by using AutoDock 4.2 on Linux operation system. Docking protocol was validated by using root mean square deviation (RMSD) value using redocking and cross-docking methods. The reported metabolites from Zingiberaceae plants were docked on HIV-1 protease, integrase, and reverse transcriptase protein enzymes. Results: The docking result showed that the genera of Zingiber , Etlingera , Alpinia , Hedychium , and Boesenbergia have potential metabolites that inhibit HIV protease, integrase, and reverse transcriptase enzymes by possessing lower docking energy than native ligand of amprenavir, raltegravir, and nevirapine. Among the metabolites, noralpindenoside B and alpindenoside A from Alpinia densespicata inhibited protease enzymes with the lowest docking energy of -18.02 and -17.90 kcal/mol, respectively. Meanwhile, panduratin E from Boesenbergia pandurata Roxb. and 5α,8α-epidioxyergosta-6,22-dien-3β-ol from Etlingera elatior showed the lowest docking energy on integrase protein with docking energy of -11.97 and -11.41 kcal/mol, respectively. Pahangensin A from Alpinia pahangensis Ridley showed the lowest docking energy on reverse transcriptase enzyme with docking energy of -13.76 kcal/mol. Conclusion: The docking molecular study has identified the possible potential compounds from Zingiberaceae plants that might be used for anti-HIV-1 treatment. So, this study suggested further isolation and purification of the predicted compounds.

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“…Kemudian, diperoleh nilai RMSD (Root Mean Square Deviation) dengan perangkat lunak PyMOL. Bila hasil penambatan ligan standar memiliki nilai RMSD <2Å, maka protokol penambatan dapat diterima atau dinyatakan valid (Zubair et al, 2016).…”

Section: Analisis Dan Visualisasi Redocking Molekul Ligan Standarunclassified

Penambatan Molekuler dan Simulasi Dinamika Molekuler Senyawa Dari Genus Nigella Terhadap Penghambatan Aktivitas Enzim Protease HIV-1

Zubair

Maulana

Mukaddas

2020

JFG

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Nigella plant genus has potential as anti-HIV. One species of Nigella, Nigella sativa has been reported to have HIV-1 protease enzyme inhibitory activity. This research aims to determine the compounds of the Nigella genus that have activity as HIV-1 protease enzyme inhibitory activity through molecular docking method by Autodock Vina and to compare interaction stability through molecular dynamics simulations by AMBER. The metabolite of the Nigella genus was obtained from the KnapSack website, and enzyme model was obtained from the Protein Data Bank (3NU3). The results of molecular docking found the lowest affinity energy of Nigella compound is Nigellidine 4-O-sulfite (-13.4 kcal/mol). Meanwhile, the affinity energy of the ligand native (Amprenavir) was -12.1 kcal/mol. The lowest affinity energy of Nigellidine 4-O-sulfite might be predicted to have potency as an HIV-1 Protease inhibitor. Molecular dynamics simulation showed Root Mean Square Fluctuation (RMSF) value of Nigellidine 4-O-sulfite with the amino acid active site is 0.4064 Å for ASP:25 and 0.5667 Å for ASP: 125. Whereas RMSF ligand native with the amino acid active site, ASP: 25 is 0.3647 Å and ASP: 125 is 0.3639 Å. The higher RMSF value of Nigellidine 4-O-sulfite describes the lower interaction stability than the ligand native.

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Molecular docking approach to identify potential anticancer compounds from Begonia (Begonia sp)

Cited by 16 publications

References 20 publications

Natural Compounds in Sex Hormone-Dependent Cancers: The Role of Triterpenes as Therapeutic Agents

Natural Compounds in Sex Hormone-Dependent Cancers: The Role of Triterpenes as Therapeutic Agents

Docking study on anti-HIV-1 activity of secondary metabolites from Zingiberaceae plants

Penambatan Molekuler dan Simulasi Dinamika Molekuler Senyawa Dari Genus Nigella Terhadap Penghambatan Aktivitas Enzim Protease HIV-1

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