scholarly journals In Silico and In Vitro anticancer activity of isolated novel marker compound from chemically modified bioactive fraction from Curcuma longa (NCCL)

2017 ◽  
Vol 13 (51) ◽  
pp. 640 ◽  
Author(s):  
Arshi Naqvi ◽  
Richa Malasoni ◽  
Swati Gupta ◽  
Akansha Srivastava ◽  
RishiR Pandey ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Curcuma Longa ◽  
Marker Compound ◽  
Chemically Modified ◽  
Bioactive Fraction

Novel Spiro/non-Spiro Pyranopyrazoles: Eco-Friendly Synthesis, In-vitro Anticancer Activity, DNA Binding, and In-silico Docking Studies

2019 ◽  
Vol 15 (2) ◽  
pp. 257-267 ◽  
Author(s):  
Paritosh Shukla ◽  
Ashok Sharma ◽  
Leena Fageria ◽  
Rajdeep Chowdhury
Keyword(s):  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Antimicrobial Agents ◽  
Docking Studies ◽  
Bioactive Molecules ◽  
Microwave Assisted Synthesis ◽  
Binding Affinities ◽  
In Silico Docking

Background: Cancer being a deadly disease, many reports of new chemical entities are available. Pyranopyrazole (PPZ) compounds have also been disclosed as bioactive molecules but mainly as antimicrobial agents. Based on one previous report and our interest in anticancer drug design, we decided to explore PPZs as anticancer agents. To the best of our knowledge, we found that a comprehensive study, involving synthesis, in-vitro biological activity determination, exploration of the mechanism of inhibition and finally in-silico docking studies, was missing in earlier reports. This is what the present study intends to accomplish. Methods: Ten spiro and eleven non-spiro PPZ molecules were synthesized by environment-friendly multicomponent reaction (MCR) strategy. After subjecting each of the newly synthesized molecules to Hep3b hepatocellular carcinoma cell lines assay, we selectively measured the Optical Density (OD) of the most active ones. Then, the compound exhibiting the best activity was docked against human CHK- 1 protein to get an insight into the binding affinities and a quick structure activity relationship (SAR) of the PPZs. Results: The two series of spiro and non-spiro PPZs were easily synthesized in high yields using microwave assisted synthesis and other methods. Among the synthesized compounds, most compounds showed moderate to good anticancer activity against the MTT assay. After performing the absorbance studies we found that the non-spiro molecules showed better apoptosis results and appeared to bind to DNA causing disruption in their structures. Finally, the docking results of compound 5h (having N,Ndimethylamino substituted moiety) clearly showed good binding affinities as predicted by our experimental findings. Conclusion: The paper describes a comprehensive synthesis, in-vitro and docking studies done on new PPZs. The newly synthesized series of spiro and non-spiro PPZs were found to possess antineoplasmic activity as evinced by the studies on hep3b cells. Also, the UV visible absorbance study gave clues to the possible binding of these molecules to the DNA. Docking studies corroborated well with the experimental results. Thus, these new molecules appear to be potential anticancer agents, but further studies are required to substantiate and elaborate on these findings.

Synthesis, in vitro anticancer activity and in silico study of new disubstituted thiazolidinedione derivatives

2014 ◽  
Vol 23 (6) ◽  
pp. 3220-3226 ◽  
Author(s):  
Moacyr Jesus Barreto de Melo Rêgo ◽  
Marina Rocha Galdino-Pitta ◽  
Daniel Tarciso Martins Pereira ◽  
Juliana Cruz da Silva ◽  
Marcelo Montenegro Rabello ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
In Silico Study

IN SILICO CHARACTERIZATION, MOLECULAR DOCKING, AND IN VITRO EVALUATION OF TRIAZOLE DERIVATIVES AS POTENTIAL ANTICANCER AGENTS

2021 ◽  
pp. 22-28
Author(s):  
HARSHITHA T ◽  
VINAY KUMAR T ◽  
VINEETHA T
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Docking Studies ◽  
Pharmacokinetic Parameters ◽  
Pancreatic Cell ◽  
Triazole Derivatives ◽  
Wet Lab

Objective: The objective of the study was to perform in silico molecular docking and in vitro anticancer studies of proposed 1,2,4-triazole derivatives for the determination of their anticancer activity. Methods: A series of 10 triazole compounds with different substituents were drawn in ACD Lab ChemSketch software. Molecular and biological properties were identified using Molinspiration software. The compounds that obeyed Lipinski rule of five are subjected for pharmacokinetic parameters prediction and docking analysis. SwissDock ADME software is used for the prediction of absorption, distribution, metabolism, and elimination. Then, the compounds are docked with target enzymes in Chimera software 1.14 version. The molecular docking studies revealed favorable molecular interactions and binding energies. The compounds that showed good docking results were synthesized through wet lab synthesis and further preceded for in vitro anticancer studies. Results: Three compounds are selected for wet lab synthesis due to their good docking results compared to other compounds. The synthesized compounds are subjected to different in vitro anticancer studies and found to be having potential anticancer activity. Conclusion: The pharmacokinetic and docking studies conclude that the triazole compounds have potential as anticancer agents. The in vitro anticancer studies revealed that the triazole derivatives are having high potency of anticancer activity against pancreatic cell lines.

On the in silico and in vitro anticancer activity of sulfonamide chalcones: potential JNKK3 inhibitors

2020 ◽  
Vol 44 (8) ◽  
pp. 3294-3309
Author(s):  
Jean M. F. Custodio ◽  
Andrea F. Moura ◽  
Manoel O. de Moraes ◽  
Caridad N. Perez ◽  
Hamilton B. Napolitano
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Jnk Inhibitors

Although many compound classes have been studied as JNK inhibitors, we are interested in using chalcones for this purpose. Do different groups drive to different bindings modes to JNK?

scholarly journals SYNTHESIS AND CHARACTERIZATION OF CYCLOHEXANE-1,3-DIONE DERIVATIVES AND THEIR IN SILICO AND IN VITRO STUDIES ON ANTIMICROBIAL AND BREAST CANCER ACTIVITY

2019 ◽  
pp. 311-320 ◽  
Author(s):  
RAJA CHINNAMANAYAKAR ◽  
EZHILARASI MR ◽  
PRABHA B ◽  
KULANDHAIVEL M
Keyword(s):  
Breast Cancer ◽  
Antimicrobial Activity ◽  
Anticancer Activity ◽  
Mtt Assay ◽  
In Silico ◽  
Biologically Active ◽  
Diffusion Method ◽  
Breast Adenocarcinoma ◽  
In Silico Docking

Objective: The objective of this study was to evaluate in silico and in vitro anticancer activity for synthesized cyclohexane-1,3-dione derivatives. Methods: The new series of cyclohexane-1,3-dione derivatives were synthesized based on the Michael addition reaction. Further, the structures of the synthesized compounds were confirmed by Fourier-transform infrared spectroscopy, 1H nuclear magnetic resonance (NMR), and 13C NMR spectral data. Then, the in silico molecular docking studies were carried out using AutoDock tool version 1.5.6 and AutoDock version 4.2.5.1 docking program. The antimicrobial activity was carried out using the agar disk diffusion method, and the in vitro anticancer activity was performed by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay for the synthesized compound. Results: In silico docking study, compound 5c showed good binding score and binding interactions with selected bacterial proteins and breast cancer protein. Further, compound (5a-5h) was tested for their antimicrobial activity and compound 5c was only tested for anticancer activity (human breast adenocarcinoma 3,4-methylenedioxyamphetamine-MB-231 cell line). Compound 5c was found to be the most active one of all the tested compounds. In the MTT assay compound, 5c showed the LC50 value of 10.31±0.003 μg/ml. In antimicrobial activity, the minimum inhibitory concentration of compound 5c is 2.5 mg/ml. Conclusion: An efficient synthesis of biologically active cyclohexane-1, 3-dione derivatives has been developed.

scholarly journals Synthesis, Characterization, Biological Screening, ADME and Molecular Docking Studies of 2-Phenyl Quinoline-4-Carboxamide Derivatives

2020 ◽  
Vol 32 (5) ◽  
pp. 1151-1157 ◽  
Author(s):  
P. Raghurama Shetty ◽  
G. Shivaraja ◽  
G. Krishnaswamy ◽  
K. Pruthviraj ◽  
Vivek Chandra Mohan ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
In Silico ◽  
Active Sites ◽  
Docking Studies ◽  
Spectrometric Analysis ◽  
Molecular Docking Studies ◽  
In Vitro Investigation

In this work, some 2-phenyl quinoline-4-carboxamide derivatives (5a-j) were synthesized via base catalyzed Pfitzinger reaction of isatin and acetophenone followed by C-N coupling reaction using POCl3 and assessed them for their in vitro antimicrobial and anticancer activity. The structure of newly synthesized compound were established by FT-IR, 1H & 13C NMR and Mass spectrometric analysis. The synthesized carboxamides were subjected to preliminary in vitro antibacterial activity as well as for antifungal activity. Results of antibacterial activity were compared with standard antibacterial (ciprofloxocin) and antifungal (fluconozole). Among the tested compounds, 5d, 5f and 5h exhibited promising activity with zone of inhibition ranging from 10 to 25 mm. Further, the anticancer activity determined using MTT assay against two cancer cell lines. Compounds 5b, 5d, 5f and 5h showed good anticancer activity among all the other derivatives. In order to correlate the in vitro results, in silico ADME and Molecular docking studies were carried out for (5a-j). ADME properties results showed that all the compounds obey rule of Five rule except 5a, 5e and 5g compound. Molecular docking studies of the synthesized compounds showed good binding affinity through hydrogen bond interactions with key residues on active sites as well as neighboring residues within the active site of chosen target proteins viz. antibacterial, antifungal and anticancer. Comparison of both results of in silico as well as in vitro investigation suggests that the synthesized compounds may act as potential antimicrobial as well as anticancer agents.

scholarly journals Synthesis of 2-styrylchromones: In vitro and in silico anticancer activity evaluation

2020 ◽  
Author(s):  
Safitri Brilliana Via ◽  
Kristanti Alfinda Novi ◽  
Suwito Hery ◽  
Haq Kautsar Ul ◽  
Hendriyanto Dicky
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Activity Evaluation

scholarly journals Analisa In Silico Kunyit (Curcuma longa) sebagai Inhibitor Murine Double Minute 2 Protein untuk Terapi Glioblastoma Multiforme

2020 ◽  
Vol 3 (2) ◽  
pp. 82
Author(s):  
Benny Iswanto Pantoro ◽  
Nancy Margarita Rehatta ◽  
Siti Khaerunnisa ◽  
Anna Surgean Veterini ◽  
Yuani Setiawati
Keyword(s):  
Glioblastoma Multiforme ◽  
Binding Energy ◽  
In Silico ◽  
Curcuma Longa ◽  
Double Minute ◽  
Murine Double Minute ◽  
Autodock 4.2 ◽  
Tumor Suppresor Gene

<p>Tumor otak meliputi berbagai kanker yang tumbuh dari sel otak (tumor otak primer) ataupun berasal dari tumor sistemik yang mengalami metastasis ke otak (tumor otak sekunder). Dari seluruh tipe tumor otak primer, Glioblastoma Multiforme merupakan tumor otak yang paling sering dijumpai dan merupakan salah satu yang paling ganas. Pada 85% kasus Glioblastoma Multiforme, umumnya ditemukan kaitan dengan adanya gangguan tingkat molekuler pada jalur tumor suppresor gene p53, sehingga semakin banyak terapi yang dikembangkan dengan berfokus pada jalur ini. Salah satu jalur yang dapat dipakai sebagai model terapi adalah menginhibisi protein murine double minute 2 yang merupakan inhibitor dari p53. Kunyit (<em>curcuma longa</em>) adalah salah satu tanaman tradisional yang sudah sangat sering digunakan dalam dunia medis dan berbagai ekstrak nya telah diteliti mempunyai efek anti-kanker.</p>Penelitian ini adalah sebuah studi <em>in silico</em> yang meneliti potensi berbagai bahan kimia aktif dari kunyit sebagai inhibitor pada protein murine double minute 2 menggunakan AutoDock 4.2 dan berdasarkan prinsip algoritma genetik Lamarckian. Hasil docking menunjukkan <em>binding energy</em> berkisar dari rentang -4.81 kcal/mol sampai -2.34 kcal/mol, dengan senyawa curcumenol mempunyai <em>binding energy</em> yang paling kecil dan curcumin mempunyai <em>binding energy </em>yang paling besar. Studi ini dapat digunakan sebagai dasar untuk melakukan penelitian lebih lanjut (<em>in vivo</em> dan <em>in vitro</em>) terkait bahan kimia aktif kunyit dan efek nya sebagai terapi Glioblastoma Multiforme.

In Vitro, Molecular Docking, and In Silico Binding Mode Analysis of Organic Compounds for Antimicrobial and Anticancer Activity against Jurkat, HCT116, and A549 Cell Lines.

2020 ◽  
Vol 5 (41) ◽  
pp. 12807-12818
Author(s):  
Sanay Naha ◽  
Shivaraja Govindaiah ◽  
Swamy Sreenivasa ◽  
Jeevan Kallur Prakash ◽  
Sivan Velmathi
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Organic Compounds ◽  
Cell Lines ◽  
A549 Cell ◽  
In Silico ◽  
Binding Mode ◽  
Mode Analysis
Sign in / Sign up

Export Citation Format

Share Document