Identification of the constituents and the cancer-related targets of the fruit of Solanum nigrum based on molecular docking and network pharmacology

Yang, Linjiao; Gao, Shuhong; Su, Zhenzhi; Qin, Xuemei; Li, Zhenyu

doi:10.1016/j.jpba.2021.114067

Cited by 14 publications

(10 citation statements)

References 31 publications

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“…Mekanisme antikanker lain yang juga dilaporkan adalah melalui pengikatan protein sitoskeleton yang berperan dalam metastasis sel kanker (Ahmad, 2019), menginhibisi jalur Hedgehog, berupa jalur induktor pertumbuhan sel yang invasif (Zhao et al, 2017dan Arai et al, 2014, mempengaruhi Epidermal Growth Factor Receptor Pathway yang berperan dalam pertumbuhan, proliferasi, diferensiasi dan kelangsungan hidup sel kanker (Shi et al, 2019dan Anh et al, 2018, menekan ekspresi mRNA sel kanker (Shirkavand et al, 2019), serta hasil pengamatan Molecular Docking yang menunjukan interaksi dan afinitas yang baik (Yang et al, 2021;Liu et al, 2020;dan Chinnasamy et al, 2018).…”

Section: Hasil Dan Pembahasanunclassified

PENELUSURAN PUSTAKA: POTENSI KELOMPOK SENYAWA BIOKIMIA BUAH LEUNCA (Solanum nigrum L.) SERTA MEKANISMENYA PADA TERAPI KANKER

Ryandi

2022

JIFF

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Kanker adalah suatu kondisi pertumbuhan sel yang tidak normal di dalam tubuh. Terapi kanker dapat dilakukan melalui pembedahan yang disertai dengan kemoterapi dan/atau radioterapi. Diantara ketiganya, kemoterapi merupakan pilihan yang terbilang lebih mudah dijalani pasien, karena diberikan dalam bentuk sediaan yang tidak memerlukan tekhnik khusus dalam pengaplikasiannya. Meskipun begitu, efektifitas pengobatan dengan kemoterapi masih tergolong rendah, sehingga upaya pembuatan atau penemuan senyawa dengan efektifitas yang tinggi masih terus dilakukan. Mayoritas obat kemoterapi merupakan senyawa kimia sintetis, dan sampai tulisan ini dibuat, hanya ada empat kelompok senyawa biokimia antikanker yang paling efektif dan telah banyak digunakan, yaitu alkaloid vinca, epipodophyllotoxins, taxane, dan derivat camptothecin. Karenanya, penelitian terkait senyawa biokimia antikanker masih harus dikembangkan. Salah satu upaya untuk mengembangkan senyawa antikanker adalah dengan melakukan penelitian terhadap tumbuhan terkait kandungan senyawa biokimianya. Penelitian terhadap tumbuhan juga mampu memberikan nilai tambah terkait pemanfaatannya, terutama jika tumbuhan tersebut telah digunakan oleh masyarakat secara luas. Salah satu tumbuhan dengan potensi aktivitas antikanker adalah leunca (Solanum nigrum L.). Leunca telah banyak diteliti terkait aktivitasnya sebagai antikanker dan menunjukan hasil yang cukup baik. Buah leunca memiliki potensi sebagai antikanker karena kandungan kelompok senyawa khas didalamnya, meliputi kelompok senyawa alkaloid steroid, glikosida steroid, dan glikoalkaloid steroid. Mekanisme kerjanya berlangsung melalui beberapa cara, yaitu sebagai antiproliperatif, menginduksi apoptosis, antineoplastik, meningkatkan radiosensitivitas terapi kanker dan antimetastasis. Penelitian terkait buah leunca yang merupakan bahan pangan khas yang dikonsumsi secara tradisional dapat menjadi faktor pendukung bagi masyarakat dalam mengonsumsi panganan tradisional, karena selain didorong oleh budaya, lingkungan, atau kebiasaan, tapi juga secara ilmiah.

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Section: Hasil Dan Pembahasanunclassified

PENELUSURAN PUSTAKA: POTENSI KELOMPOK SENYAWA BIOKIMIA BUAH LEUNCA (Solanum nigrum L.) SERTA MEKANISMENYA PADA TERAPI KANKER

Ryandi

2022

JIFF

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“…Implementation of molecular docking methods facilitates the discovery of novel therapeutic drugs that can treat a variety of chronic diseases. 15 , 16 …”

Section: Introductionmentioning

confidence: 99%

“…In addition, it has exhibited the efficient screening ability of bioactive components with multiple targets with a high degree of accuracy. Implementation of molecular docking methods facilitates the discovery of novel therapeutic drugs that can treat a variety of chronic diseases. , …”

Section: Introductionmentioning

confidence: 99%

“…Implementation of molecular docking methods facilitates the discovery of novel therapeutic drugs that can treat a variety of chronic diseases. 15,16 Being a plant with many health effects, Maca has attracted a lot of attention as a potential antihypertensive agent. 17 For this purpose, the objective of our study was to evaluate the antihypertensive effects of different Maca extracts through in vitro inhibition of Renin and ACE enzymes and to assess their antioxidant effects using several assays, i.e., total antioxidant capacity (TAC), 1,1-diphenyl-2-picrylhydrazyl (DPPH), 2,2′azino-bis-3-ethylbenzthiazoline-6-sulfonic acid (ABTS), ferricreducing antioxidant power (FRAP), and iron-reducing power.…”

Section: Introductionmentioning

confidence: 99%

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Lepidium meyenii (Maca) Roots: UPLC-HRMS, Molecular Docking, and Molecular Dynamics

et al. 2022

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Lepidium meyenii or Maca is widely cultivated as a health care food supplement due to its nutritional and medicinal properties. Although there are a few in-depth studies evaluating Maca antihypertensive effects, the correlations between the chemical constituents and bioactivity of the plant have not been studied before. Thus, the roots were extracted using different solvents (aqueous, methanol, 50% methanol, and methylene chloride) and investigated for their antihypertensive and antioxidant activities through several in vitro assays. The methanolic extract exhibited the best renin and angiotensin converting enzyme (ACE) inhibitory activities with IC 50 values of 24.79 ± 1.3 ng/mL and 22.02 ± 1.1 ng/mL, respectively, along with the highest antioxidant activity. In total, 120 metabolites from different classes, e.g., alkylamides, alkaloids, glucosinolates, organic acids, and hydantoin derivatives, were identified in the methanolic extract using ultrahigh-performance liquid chromatography/high-resolution mass spectrometry (UPLC/HRMS). Molecular docking simulations were used to investigate the potential binding modes and the intermolecular interactions of the identified compounds with ACE and renin active sites. Glucotropaeolin, β-carboline alkaloids, succinic acid, and 2,4-dihydroxy-3,5-cyclopentyl dienoic acid showed the highest affinity to target the ACE with high docking scores ( S ranging from −35.32 to −22.51 kcal mol –1 ) compared to lisinopril ( S = −36.64 kcal mol –1 ). Interestingly, macamides displayed the greatest binding affinity to the active site of renin with docking scores ( S ranging from −22.47 to −28.25 kcal mol –1 ). Further, β-carbolines achieved docking scores comparable to that of the native ligand ( S ranging from −13.50 to −20.06 kcal mol –1 ). Molecular dynamics simulations and MMPBSA were also carried out and confirmed the docking results. Additionally, the computational ADMET study predicted that the compounds attaining promising docking results had proper pharmacokinetics, drug-likeness characteristics, and safe toxicological profiles. Ultimately, our findings revealed that Maca roots could be considered a promising candidate as an antihypertensive drug.

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“…Many compounds of plant origin show anticancer properties, such as components of Solanum nigrum L. fruit. They were identified, and numerous cancer-related targets of their action were recognized based on the molecular docking method ( Yang et al, 2021 ). For example, alkaloids, which are alkaline substances with high biological activity that contain a nitrogen atom in their structure, are currently used in cancer therapy.…”

Section: Introductionmentioning

confidence: 99%

Anticancer activity of glycoalkaloids from Solanum plants: A review

2022

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Cancer is still one of the main causes of death worldwide. For this reason, new compounds that have chemotherapeutic potential have been identified. One such group of substances is Solanaceae glycoalkaloids (GAs). They are natural compounds produced by plants widely used in traditional medicine for healing many disorders. Among others, GAs exhibit significant antitumor properties, for example, a strong inhibitory effect on cancer cell growth. This activity can result in the induction of tumor cell apoptosis, which can occur via different molecular pathways. The molecular mechanisms of the action of GAs are the subject of intensive research, as improved understanding could lead to the development of new cancer therapies. The genetic basis for the formation of neoplasms are mutations in protooncogenes, suppressors, and apoptosis-controlling and repair genes; therefore, substances with antineoplastic properties may affect the levels of their expression or the levels of their expression products. Therapeutic compounds can be applied separately or in combination with other drugs to increase the efficiency of cancer therapy; they can act on the cell through various mechanisms at different stages of carcinogenesis, inducing the process of apoptosis, blocking cell proliferation and migration, and inhibiting angiogenesis. This review summarizes the newest studies on the anticancer properties of solanine (SN), chaconine (CH), solasonine (SS), solamargine (SM), tomatine (TT) and their extracts from Solanum plants.

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Identification of the constituents and the cancer-related targets of the fruit of Solanum nigrum based on molecular docking and network pharmacology

Cited by 14 publications

References 31 publications

PENELUSURAN PUSTAKA: POTENSI KELOMPOK SENYAWA BIOKIMIA BUAH LEUNCA (Solanum nigrum L.) SERTA MEKANISMENYA PADA TERAPI KANKER

PENELUSURAN PUSTAKA: POTENSI KELOMPOK SENYAWA BIOKIMIA BUAH LEUNCA (Solanum nigrum L.) SERTA MEKANISMENYA PADA TERAPI KANKER

Lepidium meyenii (Maca) Roots: UPLC-HRMS, Molecular Docking, and Molecular Dynamics

Anticancer activity of glycoalkaloids from Solanum plants: A review

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