Synthesis, characterization, in vitro cytotoxic activity and molecular docking of dinuclear gold(I) complexes with terephthalaldehyde bis(thiosemicarbazones)

Polyhedron ◽  
2021 ◽  
Vol 210 ◽  
pp. 115498
Author(s):  
Ignacio del Águila ◽  
M. Antonia Mendiola ◽  
Sayantan Pradhan ◽  
Chittaranjan Sinha ◽  
Elena López-Torres
Keyword(s):  
Molecular Docking ◽  
Cytotoxic Activity

Synthesis and spectroscopic characterization of diorganotin(iv) complexes of N′-(4-hydroxypent-3-en-2-ylidene)isonicotinohydrazide: chemotherapeutic potential validation by in vitro interaction studies with DNA/HSA, DFT, molecular docking and cytotoxic activity

RSC Advances ◽  
2015 ◽  
Vol 5 (63) ◽  
pp. 50673-50690 ◽  
Author(s):  
Shipra Yadav ◽  
Imtiyaz Yousuf ◽  
Mohammad Usman ◽  
Musheer Ahmad ◽  
Farukh Arjmand ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cytotoxic Activity ◽  
Chemotherapeutic Agent ◽  
Spectroscopic Characterization ◽  
Carrier Protein ◽  
Interaction Studies ◽  
In Vitro Interaction ◽  
Potential Cancer

A diorganotin(iv) hydrazide complex as a potential cancer chemotherapeutic agent targeting DNA using the carrier protein HSA.

scholarly journals SINTESIS, UJI AKTIVITAS SITOTOKSIK IN VITRO DAN MOLECULAR DOCKING SENYAWA 1-(4-KLOROBENZOIL)-1,3-DIMETILUREA

2014 ◽  
Vol 16 (1) ◽  
pp. 33-37
Author(s):  
Dian Agung Pangaribowo ◽  
Siswandono Siswandono ◽  
Bambang Tri Purwanto
Keyword(s):  
Molecular Docking ◽  
Cytotoxic Activity ◽  
Docking Simulation ◽  
Positive Control ◽  
Structure Identification ◽  
Binding Model ◽  
Checkpoint Kinase ◽  
Checkpoint Kinase 1 ◽  
Ft Ir

Senyawa 1-(4-klorobenzoil)-1,3-dimetilurea telah dirancang, disintesis, diidentifikasi struktur, dan diuji aktivitas sitotoksik secara in vitro. Simulasi docking dilakukan dengan memposisikan senyawa ke dalam sisi aktif reseptor Checkpoint kinase 1 (Chk1) untuk menentukan model pengikatan ligan reseptor. Sintesis 1-(4-klorobenzoil)-1,3-dimetilurea dilakukan lewat reaksi asilasi antara 1,3-dimetilurea dan 4-klorobenzoil klorida. Kemurnian produk hasil sintesis ditentukan dengan metode Kromatografi Lapis Tipis (KLT).Identifikasi struktur dilakukan dengan spektrofotometer UV, FT-IR dan spektrometer NMR. Hasil uji antiproliferatif menunjukkan bahwa senyawa 1-(4-klorobenzoil)-1,3-dimetilurea memiliki aktivitas sitotoksik terhadap sel HeLa yang lebih baik dibandingkan dengan kontrol positif yaitu hidroksiurea. Senyawa 1-(4-klorobenzoil)-1,3-dimetilurea dengan potensi aktivitas sitotoksik ini dapat menjadi agen antikanker yang potensial. Kata kunci: 1-(4-klorobenzoil)-1,3-dimetilurea, molecular docking, sintesis, aktivitas sitotoksik, hidroksiurea A novel 1-(4-chlorobenzoyl)-1,3-dimethylurea has been designed, synthesized, structurally determined, and the in vitro cytotoxic activity was evaluated. Docking simulation was performed to position this compound into the Checkpoint kinase 1 (Chk1) active site to determine the probable binding model. Synthesis of 1-(4-chlorobenzoyl)-1,3-dimethylurea was completed by acylation reaction between 1,3-dimethylurea and 4-chlorobenzoyl chloride. The purity of synthesized product was determined by Thin Layer Chromatography. Structure identification was performed by UV spectrophotometer, FT-IR and NMR spectrometer. Antiproliferative assay result demonstrated that this compound possessed good cytotoxic activity against HeLa cells, which is comparable to the positive control, hydroxyurea. This compound with potent cytotoxic activity might be a potential anticancer agent. Keywords: 1-(4-chlorobenzoyl)-1,3-dimethylurea, molecular docking, synthesis, cytotoxic activity

scholarly journals Two new flavonoids and anticancer activity of Hymenosporum flavum: in vitro and molecular docking studies

2021 ◽  
Vol 10 (4) ◽  
pp. 443-458
Author(s):  
Rehab Fikry Taher ◽  
Ahmed A. Al-Karmalawy ◽  
Ahmed I. Abd El Maksoud ◽  
Hany Khalil ◽  
Amr Hassan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cytotoxic Activity ◽  
Plant Extract ◽  
Docking Studies ◽  
Spectrometric Analysis ◽  
Cytotoxic Activities ◽  
Molecular Docking Studies ◽  
Qrt Pcr ◽  
Inhibitory Activities

Introduction: Hymenosporum flavum (Hook.) F. Muell. is the sole species within the genus Hymenosporum is known for its antimicrobial activity. The current study aims to examine the prospective activity of H. flavum as a safe supporter of sorafenib (as a reference standard) against hepatocellular carcinoma (HCC). Methods: Isolation and identification of compounds were made by chromatographic and spectroscopic methods. A fingerprint for the plant extract was done using HPLC-MS/MS spectrometric analysis. The total plant extract was examined in vitro for HCC activity. The isolated flavonoids were examined for their cytotoxic activities using molecular docking studies against both RAF-1 and ERK-2, and the promising compounds were further examined in vitro using quantitative reverse transcription-polymerase chain reaction (qRT-PCR). Results: Two new flavonols were isolated from the leaf extract of H. flavum (Hook.) F. Muell., quercetin-3-O-(glucopyranosyl 1→2 ribopyranoside) (1) and kaempferol-3-O-(glucopyranosyl 1→2 ribopyranoside) (2), accompanying other six known flavonoids (3-8), and identified via spectroscopic analysis. Moreover, HPLC- PDA/MS/MS spectrometric analysis revealed the presence of seventy phenolic metabolites. The cytotoxic activity of the plant extract confirmed its potential action on HepG2 cells indicated by the production level of lactate dehydrogenase (LDH) upon treatment compared with the normal cells. The isolated flavonoids were examined for their cytotoxic activity using molecular docking studies against both RAF-1 and ERK-2 as proposed mechanisms of their anticancer activities. Furthermore, compounds 1 and 3, which showed the best in silico results, were further examined in vitro using qRT-PCR. They exhibited promising inhibitory activities against both RAF-1 and ERK-2 gene expression. Moreover, they showed promising cytotoxic activities indicated by the MTT assay. Also, both of them improved the efficiency of sorafenib in targeting both RAF-1 and ERK-2 pathways suggesting synergistic combinations. Conclusion: Our findings showed the potential cytotoxic activity of H. flavum extract on HepG2 cells. Some isolated compounds (1 & 3) exhibited promising inhibitory activities against both RAF-1 and ERK-2 gene expression giving a lead future study for these compounds to be used in pharmaceutical preparations either alone or in combination with sorafenib.

Synthesis, DNA-binding, molecular docking and cytotoxic activity in vitro evaluation of ruthenium(II) complexes

2018 ◽  
Vol 44 (1) ◽  
pp. 11-24 ◽  
Author(s):  
Hong-Liang Huang ◽  
Bing Tang ◽  
Qiao-Yan Yi ◽  
Dan Wan ◽  
Lin-Lin Yang ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Cytotoxic Activity ◽  
In Vitro Evaluation

scholarly journals Preparation and Characterization of MUC-30-Loaded Polymeric Micelles against MCF-7 Cell Lines Using Molecular Docking Methods and In Vitro Study

2021 ◽  
Vol 2021 ◽  
pp. 1-9
Author(s):  
Norased Nasongkla ◽  
Patoomratana Tuchinda ◽  
Bamroong Munyoo ◽  
Komgrit Eawsakul
Keyword(s):  
Molecular Docking ◽  
Cytotoxic Activity ◽  
Release Rate ◽  
Water Solubility ◽  
Polymeric Micelles ◽  
Cancer Cell Line ◽  
In Vitro Study ◽  
Breast Cancer Chemotherapy ◽  
Mcf 7

MUC-30 is a hydrophobic compound which is active against the MCF-7 cancer cell line. In this study, MUC-30 was loaded in polymeric micelles to improve the water solubility and release rate. For prolonged MUC-30 release, MUC-30 was encapsulated in polymeric micelles using PEG-b-PLA and PEG-b-PCL as materials. Micelles prepared with 1 : 9 w per w ratios by film hydration achieved the highest entrapment efficiency (EE%). The EE% of MUC-30-loaded PEG-b-PCL micelles was approximately 30% greater than that of PEG-b-PLA micelles, due to the different H-bond formations between MUC-30 and the polymer membrane (PCL, 4; PLA, 3). The cytotoxic activity of MUC-30 against EGFR theoretically presented 399.31 nM (IC50 = 282.26 ng/mL) by molecular docking. In vitro cytotoxic activity of MUC-30 was confirmed by MTT assay. MUC-30 (IC50 = 11 ± 0.39 ng/mL) showed three-fold higher activity over MUC-30-loaded PEG-b-PLA micelles (IC50 = 37 ± 1.18 ng/mL) and two-fold higher over PEG-b-PCL micelles (IC50 = 75 ± 3.97 ng/mL). This was due to the higher release rate of MUC-30 from PEG-b-PLA micelles compared to PEG-b-PCL micelles. Therefore, MUC-30-loaded PEG-b-PLA micelles could be a promising candidate for breast cancer chemotherapy.

Isolation, Characterization and Preliminary Cytotoxic and Antifungal Evaluations of Novel Lancifoliate Isolated from Methanol Extract of Conocarpus lancifolius

2020 ◽  
Vol 20 (14) ◽  
pp. 1664-1672
Author(s):  
Malik Saadullah ◽  
Muhammad Asif ◽  
Bashir A. Ch ◽  
Hafiza S. Yaseen ◽  
Muhammad Uzair ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cytotoxic Activity ◽  
Lymphocytic Leukemia ◽  
Proton Nuclear Magnetic Resonance ◽  
Human Lung Cancer ◽  
Spectroscopic Techniques ◽  
Human Colon Cancer ◽  
Skin Sample ◽  
Isolated Compound

Background: Combretaceae is a large family comprising of 500 species and 20 genera distributed in subtropical and tropical regions of the world. Conocarpus genus is an ornamental tree native to coastal and riverine areas of East Africa and is also planted as an ornamental plant in different areas of Pakistan. This genus has proved medicinal value as a cytotoxic, antibacterial, antiprotozoal, anti-leishmanial, antifungal and antidiabetic agent. Objective: The current study was designed to screen the selected pharmacological attributes of sulphur containing novel compound isolated from Conocarpus lancifolius using a series of in vitro and molecular docking models. Materials and Methods: After collection and authentication of plant material, methanolic extract was prepared from which various secondary metabolites were qualitatively examined. The compound was isolated using open column chromatography and the structure was established with spectroscopic techniques such as UV-visible, infrared spectroscopy, proton nuclear magnetic resonance (1H-NMR), 13C NMR (BB, DEPT-135, 90), twodimensional correlation techniques (HMBC, HSQC) and mass spectrometry (HRMS) respectively. C. lancifolius extract and isolated compound were studied for cytotoxic and antifungal potentials using in vitro Sulforhodamine B (SRB) and disc diffusion methods, respectively. Molecular docking studies were conducted to check the interaction of the isolated compound with major oncogenic proteins. Results: Qualitative phytochemical screening revealed the presence of saponins, steroids, flavonoids, anthraquinones, and cardiac glycosides while alkaloids were absent in C. lancifolius extract. Isolated compound was characterized as lancifoliate, which showed cytotoxic activity towards a variety of cancer cell lines including murine lymphocytic leukemia (P-388, IC50 = 2.65μg/ml), human colon cancer (Col-2, IC50 = 0.84μg/ml), human breast cancer (MCF-7, IC50 = 0.72μg/ml) while no cytotoxic activity was observed towards human lung cancer (Lu-1), rat normal glioma cells (ASK, IC50 = 11.6μg/ml) and human embryonic kidney cells (Kek293, IC50 = 6.74μg/ml) respectively. Minimum Inhibitory Concentration (MIC) of Lancifoliate towards Aspergillus fumigatus, Aspergillus nigar (skin sample), Aspergillus flavus (pleural fluid) and Candida albicans (urine and blood samples) was found to be 54.5, 44.8, 43.5, 22.4 and 20.2μg/ml respectively. Moreover, docking results are in strong agreement with our experimental finding, which has identified lancifoliate to be a more potent antiproliferative agent than previously known compound ellipticine. Conclusion: C. lancifolius extract and lancifoliate possess potent cytotoxic and antifungal properties and thus has potential to be further studied. To the best of our knowledge, this is the first study that highlights isolation, identification and pharmacological activities of lancifoliate from Conocarpus lancifolius.

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