scholarly journals Profil Metabolit Daun Kesambi (Schleichera oleosa) Berdasarkan Analisis Histokimia dan In Silico

2021 ◽  
Vol 8 (1) ◽  
pp. 156
Author(s):  
Tintrim Rahayu ◽  
Radita Intan Aisyah Pratiwi ◽  
Nurul Jadid Mubarakati
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Secondary Metabolite ◽  
In Silico ◽  
In Silico Analysis ◽  
Histochemical Analysis ◽  
Active Compounds ◽  
Schleichera Oleosa ◽  
Lupeol Acetate ◽  
Derivatives Of

Kesambi (Schleichera oleosa) is a plant belonging to the Sapindaceae familia. This study aims to determine the secondary metabolite compounds found in kesambi leaves through histochemical analysis and derivatives of active compounds in silico. Descriptive experimental research method was conducted in January using samples of kesambi plants that grow on the island of Madura. Histochemical analysis was carried out by preparing fresh leaves through lower leaf incisions with secondary metabolite detection reagents (CuSO4, FeCl3, Wagner, Sudan III, AlCl3 & FeCl3+NaCO3) then microscopic color changes were observed. In silico testing aims to determine the interaction of active compounds with ER? as a target for ER + breast cancer therapy through molecular docking. Supporting software used is KNApSAcK, Pubchem, Pass Online, PDB ID, PyRx, PyMol and Chimera 1.14. The results showed that through histochemical analysis six secondary metabolite compounds were identified, namely terpenoids, flavonoids, alkaloids, tannins, lipophils and phenols. While in silico analysis, the active compound is scopoletin which is derived from phenol, beta-sitosterol, betulin, betulinic acid, lupeol, lupeol acetate, schleicheol 1&2, schleicherastatin 1-7 which are derivatives of terpenoids. Based on the results of molecular docking, there are interactions of active compounds with 3ERT protein, the compounds that provide the most effective results as candidates for breast cancer drugs are lupeol acetate with a value of Root Mean Square Deviation (RMSD) lb 1,588 Å and ub 2,219 Å . Lupeol acetate compound is predicted to have activity as an Er? inhibitor against ER+ breast cancer. Keywords: Kesambi (Schleichera oleosa), histochemistry, molecular docking and ER?.

scholarly journals Profil Histokimia dan Analisis In Silico Senyawa Metabolit Sekunder pada Daun Zaitun (Olea europaea L.)

2018 ◽  
Vol 1 (1) ◽  
Author(s):  
Lailatul Maghfiroh ◽  
Tintrim Rahayu ◽  
Ari Hayati
Keyword(s):  
Secondary Metabolites ◽  
Secondary Metabolite ◽  
In Silico ◽  
Olea Europaea ◽  
Chemical Structure ◽  
In Silico Analysis ◽  
Olive Leaves ◽  
Histochemical Analysis ◽  
Olea Europaea L ◽  
Olea Europaéa

Olive (Olea europaea L.) is a plant that is native of the Mediterranean region which was also able to grow in Indonesia. The plants contain secondary metabolite that will be useful for a survival of a certain species. One of the tests to know a compound of the secondary metabolite on the leaves of zaitun is the histochemical analysis. The knowledge about secondary metabolite containing on a tissue of cell can be done the continued testing for ensure secondary metabolite profile of the compound in form of 3D molecular structure that is using in silico analysis. The research aimed to know the histochemical profile and structure of 3D molecular secondary metabolite of olive leaves. The method was used descriptive-qualitative and the research was done two stages; histochemical testing and was continued with visualization of the chemical structure by ‘in silico’ method in form of chemical structure 3D image. The result showed that histochemical analysis at five these secondary metabolites contained in olive leaves; the terpenoids, an alkaloid, phenolic, lipophilic, and flavonoid. While the tannin compound undetectable. All these secondary metabolite containing in olive leaves can be seen in form of 3D structure.Keywords: Olive (Olea europaea L.), secondary metabolites, histochemical, In silicoABSTRAKZaitun (Olea europaea L.) merupakan tanaman yang berasal dari daerah Mediterania yang juga dapat tumbuh di Indonesia. Tanaman zaitun mengandung metabolit sekunder yang bermanfaat untuk pertahanan hidup suatu species tertentu. Salah satu pengujian untuk mengetahui senyawa metabolit sekunder pada daun zaitun adalah dengan analisis histokimia. Pengetahuan tentang kandungan metabolit pada suatu jaringan sel dapat dilakukan pengujian lanjut untuk memastikan profil senyawa metabolit sekunder tanaman dalam bentuk struktur 3D molekular, yaitu menggunakan analisis In silico. Penelitian bertujuan untuk mengetahui profil histokimia dan struktur molekuler 3D metabolit sekunder daun zaitun. Metode penelitian yang digunakan adalah deskriptif kualitatif dan penelitian ini dilakukan dengan 2 tahapan; uji histokimia dan dilanjutkan dengan visualisasi struktur kimia metode in silico berupa struktur kimia gambar 3D. Hasil penelitian menunjukkan bahwa analisis histokimia pada lima metabolit sekunder terkandung pada daun zaitun yaitu terpenoid, alkaloid, fenolik, lipofil, dan flavonoid. Sedangkan senyawa tannin tidak terdeteksi. Semua senyawa metabolit sekunder yang terkandung pada daun zaitun dapat dilihat dalam bentuk struktur 3D.Kata kunci: Zaitun (Olea europaea L.), Metabolit sekunder, Histokimia, In silico

In Silico Targeting Human Multidrug Transporter ABCG2 in Breast Cancer: Database Screening, Molecular Docking, and Molecular Dynamics Study

2021 ◽  
pp. 2060039
Author(s):  
Mahmoud A. A. Ibrahim ◽  
Esraa A. A. Badr ◽  
Alaa H. M. Abdelrahman ◽  
Nahlah Makki Almansour ◽  
Gamal A. H. Mekhemer ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Dynamics ◽  
Molecular Docking ◽  
In Silico ◽  
Multidrug Transporter ◽  
Database Screening

scholarly journals QSAR, molecular docking, design, and pharmacokinetic analysis of 2-(4-fluorophenyl) imidazol-5-ones as anti-breast cancer drug compounds against MCF-7 cell line

2020 ◽  
Vol 52 (6) ◽  
pp. 475-494
Author(s):  
Hadiza Abdulrahman Lawal ◽  
Adamu Uzairu ◽  
Sani Uba
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Cell Line ◽  
Docking Studies ◽  
Cancer Drug ◽  
Pharmacokinetic Analysis ◽  
Analysis Model ◽  
Molecular Docking Studies ◽  
Derivatives Of ◽  
Mcf 7

AbstractThe anti-proliferative activities of Novel series of 2-(4-fluorophenyl) imidazol-5-ones against MCF-7 breast cancer cell line were explored via in-slico studies which includes Quantitative structure–activity relationship QSAR, molecular docking studies, designing new compounds, and analyzing the pharmacokinetics properties of the designed compounds. From the QSAR analysis, model number one emerged the best as seen from the arithmetic assessments of (R2) = 0.6981, (R2adj) = 0.6433, (Q2) = 0.5460 and (R2pred) of 0.5357. Model number one was used in designing new derivative compounds, with higher effectiveness against estrogen positive breast cancer (MCF-7 cell line). The Molecular docking studies between the derivatives and Polo-like kinases (Plk1) receptor proved that the derivatives of 2-(4-fluorophenyl) imidazol-5-ones bind tightly to the receptor, thou ligand 24 and 27 had the highest binding affinities of −8.8 and − 9.1 kcal/mol, which was found to be higher than Doxorubicin with a docking score of −8.0 kcal/mol. These new derivatives of 2-(4-fluorophenyl) imidazol-5-ones shall be excellent inhibitors against (plk1). The pharmacokinetics analysis performed on the new structures revealed that all the structures passed the test and also the Lipinski rule of five, and they could further proceed to pre-clinical tests. They both revealed a revolution in medicine for developing novel anti-breast cancer drugs against MCF-7 cell line.

scholarly journals The Expression of miR-513c and miR-3163 was Downregulated in Tumor Tissues Compared with Margin Tissues of Patients With Breast Cancer

2020 ◽  
Author(s):  
Soheila Delgir ◽  
Khandan Ilkhani ◽  
Asma Safi ◽  
Farhad Seif ◽  
Milad Bastami ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Family History ◽  
In Silico ◽  
In Silico Analysis ◽  
Glutamine Metabolism ◽  
Expression Level ◽  
P Value ◽  
Biological Processes ◽  
Tumor Tissues ◽  
Silico Analysis

Abstract Background Breast cancer (BC) is the most common invasive cancer with different subtypes that its metabolism is unique compared with normal cells. Glutamine is considered a critical nutrition for tumor cell growth and therefore, targeting glutamine metabolism, especially Glutaminase, which catalyzed the conversion of glutamine to glutamate can be beneficial to design anti-cancer agents. Recently, evidence has shown that miRNAs with short length and single strand properties play a significant role in regulating the genes related to glutamine metabolism and may control the development of cancer.Methods Since, in-silico analysis confirmed that miR-513c and miR-3163 might be involved in glutamine metabolism, the expression level of these two miRNAs was evaluated in eighty BC tissues and margin tissues. The data were analyzed to evaluate the correlation between expression level of these miRNAs and patient’s characteristics such as abortion history, family history, and age. Furthermore, in-silico analysis was applied to predict the potential biological processes and molecular pathways of miR-513c and miR-3163 based on its gene targets.Results In-silico studies revealed the top categories of biological processes and pathways that play a critical role in cancer development were target genes for miR-513c and miR-3163. The current study showed that miR-513c (P-value = 0.02062 and fold change= -2.3801) and miR-3163 (P-value = 0.02034 and fold change= -2.3792) were downregulated in tumor tissues compared to margin tissues. Furthermore, the subgroup studies did not show any substantial relationship between expression levels of these two miRNAs and factors such as age, family history cancer, and abortion.Conclusion Based on our data, miR-513c and miR-3163 may be offered as a potential diagnosis and therapeutic targets for patients with BC.

Prediction Mechanism of Nevadensin as Antibacterial Agent against S. sanguinis: In vitro and In silico Studies

2021 ◽  
Vol 24 ◽  
Author(s):  
Aldina Amalia Nur Shadrina ◽  
Yetty Herdiyati ◽  
Ika Wiani ◽  
Mieke Hemiawati Satari ◽  
Dikdik Kurnia
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Dental Caries ◽  
Binding Affinity ◽  
In Silico ◽  
Antibacterial Agent ◽  
In Silico Analysis ◽  
Dna Gyrase ◽  
Silico Analysis

Background: Streptococcus sanguinis can contribute to tooth demineralization, which can lead to dental caries. Antibiotics used indefinitely to treat dental caries can lead to bacterial resistance. Discovering new antibacterial agents from natural products like Ocimum basilicum will help combat antibiotic resistance. In silico analysis (molecular docking) can help determine the lead compound by studying the molecular interaction between the drug and the target receptor (MurA enzyme and DNA gyrase). It is a potential candidate for antibacterial drug development. Objective: The research objective is to isolate the secondary metabolite of O. basilicum extract that has activity against S. sanguinis through in vitro and in silico analysis. Methods: n-Hexane extract of O. basilicum was purified by combining column chromatography with bioactivity-guided. The in vitro antibacterial activity against S. sanguinis was determined using the disc diffusion and microdilution method, while molecular docking simulation of nevadensin (1) with MurA enzyme and DNA gyrase was performed used PyRx 0.8 program. Results: Nevadensin from O. basilicum was successfully isolated and characterized by spectroscopic methods. This compound showed antibacterial activity against S. sanguinis with MIC and MBC values of 3750 and 15000 μg/mL, respectively. In silico analysis showed that the binding affinity to MurA was -8.5 Kcal/mol, and the binding affinity to DNA gyrase was -6.7 Kcal/mol. The binding of nevadensin-MurA is greater than fosfomycin-MurA. Otherwise, Nevadensin-DNA gyrase has a weaker binding affinity than fluoroquinolone-DNA gyrase and chlorhexidine-DNA gyrase. Conclusion: Nevadensin showed potential as a new natural antibacterial agent by inhibiting the MurA enzyme rather than DNA gyrase.

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