scholarly journals Molecular Docking Study of Active Compounds in Amaranthus tricolor Leaves as High Mobility Group Box 1 (HMGB1) Inhibitor in Breast Cancer

JSMARTech ◽  
2020 ◽  
Vol 2 (1) ◽  
pp. 028-034
Author(s):  
Rachmawati Ardiana ◽  
◽  
Dewi Uswatun Khasanah ◽  
Diah Permatasari ◽  
Oktavia Rahayu Adianingsih ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
High Mobility ◽  
Docking Study ◽  
High Mobility Group ◽  
Molecular Docking Study ◽  
Amaranthus Tricolor ◽  
Active Compounds

scholarly journals Pengembangan dan Optimasi Kapsul Mikrosfer Ekstrak Licorice sebagai Bentuk Sediaan Oral Extended Release Kanker Payudara

2021 ◽  
Vol 7 (1) ◽  
pp. 63-70
Author(s):  
Farmasita Nabilla Cahyani ◽  
◽  
Rachmawati Ardiana ◽  
Dewi Uswatun Khasanah ◽  
Adinda Sukma Dewi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Extended Release ◽  
High Mobility ◽  
Docking Study ◽  
Glycyrrhiza Glabra ◽  
High Mobility Group ◽  
Glycyrrhetic Acid ◽  
Molecular Docking Study ◽  
Licochalcone A

Kanker payudara adalah kanker dengan angka kejadian tertinggi pada wanita. Protein yang terlibat dalam proses metastasis pada kanker adalah high mobility group box 1 (HMGB1). Licorice (Glycyrrhiza glabra) dilaporkan memiliki efek farmakologi antikanker dan ekstrak etanol roasted licorice dapat mengurangi viabilitas metastasis sel kanker. Sistem penghantaran mikrosfer merupakan serbuk padat terdiri dari polimer, crosslinked, dan bahan aktif yang dapat memberikan efek terapeutik diperpanjang. Penelitian ini bertujuan untuk memprediksi kemampuan licorice menghambat protein HMGB1 melalui molecular docking study dan mengetahui konsentrasi crosslinked natrium tripolifosfat yang paling optimal dalam formula kapsul mikrosfer ekstrak licorice. Metode penelitian dilakukan dengan uji in silico berupa molecular docking dan uji ADMET, formulasi kapsul mikrosfer ekstrak licorice dengan variasi konsentrasi natrium tripolifosfat 3%, 6%, dan 9%, dan uji evaluasi mutu sediaan meliputi morfologi dan ukuran, sifat alir, penetapan kandungan, organoleptik, kadar air, waktu hancur, dan keseragaman bobot. Data hasil uji evaluasi dianalisis secara statistik menggunakan uji Kruskal Wallis melalui IBM SPSS 28.0. Hasil yang diperoleh yakni senyawa glycyrrhetic acid, liquiritin apioside, dan liquiritin berpotensi menghambat protein HMGB1, glycyrrhetic acid dan licochalcone A merupakan substrat CYP450 3A4, dan delapan senyawa merupakan substrat P-gp dengan kelas toksisitas rendah. Kemudian tidak ada perbedaan yang signifikan pada hasil uji ketiga formula namun konsentrasi crosslinked natrium tripolifosfat yang paling optimum dapat terlihat melalui uji evaluasi mutu sediaan. Kesimpulan penelitian ini adalah senyawa glycyrrhetic acid, liquiritin apioside, dan liquiritin dalam licorice berpotensi menghambat HMGB1 dan formula mikrosfer yang memenuhi uji evaluasi paling baik adalah formula dengan konsentrasi natrium tripolifosfat 3%.

Design, Synthesis, Antimicrobial and Anti-biofilm Evaluation, and Molecular Docking of Newly Substituted Fluoroquinazolinones

2019 ◽  
Vol 15 (6) ◽  
pp. 659-675
Author(s):  
Mohamed F. Zayed ◽  
Sabrin R.M. Ibrahim ◽  
EL-Sayed E. Habib ◽  
Memy H. Hassan ◽  
Sahar Ahmed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antimicrobial Agents ◽  
Receptor Site ◽  
Docking Study ◽  
Diffusion Method ◽  
Molecular Docking Study ◽  
Active Compounds ◽  
Highly Active ◽  
Strong Binding ◽  
Agar Disc

Background: Quinazolines and quinazolinones derivatives are well known for their important range of therapeutic activities. Objective: The study aims to carry out the synthesis of some derivatives of substituted fluoroquinazolinones based on structure-based design and evaluation of their antibacterial, antifungal, and anti-biofilm activities. Methods: Compounds were chemically synthesized by conventional methods. Structures were established on the basis of spectral and elemental analyses. The antimicrobial potential was tested against various microorganisms using the agar disc-diffusion method. MIC and MBC as well as anti-biofilm activity for the highly active compounds were assessed. Moreover, the computational studies were performed using Auto dock free software package (version 4.0) to explain the predicted mode of binding. Results: All derivatives (5-8), (10a-g), and (A-H) were biologically tested and showed significant antimicrobial activity comparable to the reference compounds. Compounds 10b, 10c, and 10d had a good MIC and MBC against Gram-positive bacteria, whereas 10b and 10d showed significant MIC and MBC against Gram-negative bacteria. However, compounds E and F exhibited good MIC and MBC against fungi. Compound 10c and 8 exhibited significant anti-biofilm activity towards S. aureus and M. luteus. Molecular docking study revealed a strong binding of these derivatives with their receptor-site and detected their predicted mode of binding. Conclusion: The synthesized derivatives showed promising antibacterial, antifungal, and antibiofilm activities. Modeling study explained their binding mode and showed strong binding affinity with their receptor-site. The highly active compounds 5 and 10c could be subjected to future optimization and investigation to be effective antimicrobial agents.

scholarly journals Unexpected Synthesis, Single-Crystal X-ray Structure, Anticancer Activity, and Molecular Docking Studies of Certain 2–((Imidazole/Benzimidazol–2–yl)thio)–1–arylethanones

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 446
Author(s):  
Tarfah Al-Warhi ◽  
Mohamed Said ◽  
Mahmoud El Hassab ◽  
Nada Aljaeed ◽  
Hazem Ghabour ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Single Crystal ◽  
Cell Lines ◽  
Docking Study ◽  
Anticancer Activities ◽  
Molecular Docking Study ◽  
X Ray ◽  
Mcf 7

In connection with our research program concerning development of novel effective benzimidazole-based anticancer candidates, herein we describe a new unexpected synthetic route to obtain a series of 2–((imidazole/benzimidazol2–yl)thio)1–arylethanones endowed with promising anti-breast cancer and Cyclin-dependent kinase 2 (CDK2) inhibitory activities. Contrary to expectations, products for the reaction of 2–mercaptoimidazole/benzimidazole 2a,b with β–keto esters 6a–c were unambiguously assigned as 2–((imidazol/benzimidazol2–yl)thio)1–arylethanones 10a–f based on NMR spectroscopy and single-crystal X-ray crystallographic analyses. In vitro anticancer activities for herein reported imidazole/benzimidazoles 10a–f were assessed through a cell-based assay against human breast cancer T4–7D and MCF–7 cell lines. Benzimidazoles 10d–f exerted better anti-proliferative action towards T4–7D and MCF–7 cell lines than their corresponding imidazole counterparts 10a–c. Furthermore, a molecular docking study suggested CDK2 kinase as a potential enzymatic target for benzimidazoles 10d–f, and investigated their possible binding pattern and interactions within CDK2 active site. Thereafter, benzimidazoles 10d–f were in vitro examined for their CDK2 inhibitory action, where they exerted good activity. Finally, several key ADME and druglikeness properties were predicted by the SwissADME online tool. Interestingly, benzimidazoles 10d–f were found to have no violations in all druglikeness rules (Veber, Lipinski, Ghose, Muegge, and Egan). In addition, they had neither PAINS nor structural alerts (Brenks). In conclusion, benzimidazoles 10d–f demonstrated not only a promising anticancer activities but also an acceptable ADME and physicochemical properties especially benzimidazole 10e.

Synthesis, Aromatase Inhibitory, Antiproliferative and Molecular Modeling Studies of Functionally Diverse D-Ring Pregnenolone Pyrazoles

2020 ◽  
Vol 20 ◽  
Author(s):  
Abid H. Banday ◽  
Bahjat A. Saeed ◽  
Najim A. Al-Masoudi
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Aromatase Inhibitors ◽  
Docking Study ◽  
Biological Evaluation ◽  
Type I ◽  
Binding Modes ◽  
Molecular Docking Study ◽  
Functionally Diverse ◽  
Antiproliferative Activities

Background:: Aromatase, a cytochrome P450 hemoprotein that is responsible for estrogen biosynthesis by conversion of androgens into estrogens, has been an attractive target in the treatment of hormone- dependent breast cancer. Design of new steroidal aromatase inhibitors becomes imperative. Objective:: Synthesis and biological evaluation of two classes of structurally and functionally diverse D-ring pregnenolone pyrazoles as type I aromatase inhibitors and antiproliferative agents. Methods:: Pregnenolone (1) was converted to 3β-hydroxy-21-hydroxymethylidenepregn-5-en-20-one (2) which upon cyclization with phenylhydrazine generated regioisomeric pairs of pyrazoles 4 and 5. Further, Knoevenagel condensation of pregnenolone (1) with 3-oxo-3-phenylpropanenitrile (6) produced 2-benzoyl-3-(3-hydroxy-androstan-5-ene-20-ylidene)-but-2-enenitrile (7) which upon cyclization with hydrazine or phenylhydrazine generated the pyrazoles 8 and 9. All new steroidal derivatives were tested for their aromatase inhibition activity using dibenzylfluorescein (DBF) based florescence assay developed by Stresser et al. Antiproliferative activities were measured using Sulforhodamine B assay. The activities were promising and there was coherence between aromatase inhibitory and antiproliferative activities. Results:: The study reveals the immense potential of pregnenolone pyrazoles as aromatase inhibitors for treatment of breast cancer. Molecular docking studies prove efficient binding of the new steroidal analogs on human placental aromatase. Conclusions:: In the overall study, most of the compounds exhibited potential activity for treatment of hormone dependent breast cancer. Compounds 4c and 4d were found to be the most promising pharmacons. Furthermore, compound 4c and 4d were applied for their molecular docking study on human placental aromatase to predict their possible binding modes with the enzyme. These studies revealed that such molecules have high scope and potential for further investigation towards treatment of estrogen dependent breast cancer.

In vitro cytotoxicity of Clinacanthus nutans fractions on breast cancer cells and molecular docking study of sulphur containing compounds against caspase-3

2020 ◽  
Vol 135 ◽  
pp. 110869 ◽  
Author(s):  
Roziasyahira Mutazah ◽  
Hazrulrizawati Abd Hamid ◽  
Aizi Nor Mazila Ramli ◽  
Mohd Fadhlizil Fasihi Mohd Aluwi ◽  
Mashitah M. Yusoff
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Cancer Cells ◽  
Breast Cancer Cells ◽  
Caspase 3 ◽  
Docking Study ◽  
In Vitro Cytotoxicity ◽  
Molecular Docking Study ◽  
Clinacanthus Nutans
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