scholarly journals Assessment of dual inhibitory activity of epifriedelanol isolated from Cayratia trifolia against ovarian cancer

2016 ◽  
Vol 11 (2) ◽  
pp. 545 ◽  
Author(s):  
Palanisamy Chella Perumal ◽  
Sundaram Sowmya ◽  
Devadasan Velmurugan ◽  
Thirunavukkarasu Sivaraman ◽  
Velliyur Kanniappan Gopalakrishnan
Keyword(s):  
Ovarian Cancer ◽  
Molecular Docking ◽  
Inhibitory Activity ◽  
Ethanolic Extract ◽  
Bioactive Compound ◽  
Cancer Drug ◽  
Binding Affinities ◽  
Protein Targets ◽  
X Ray ◽  
Cayratia Trifolia

<p class="Abstract"><em>Cayratia trifolia</em> is used as diuretic, in tumors, neuralgia and splenopathy. However, compounds depicting anti-ovarian cancer activities from this plant source have not yet been identified and structurally characterized till date. In the present study, X-ray structure of epifriedelanol, a bioactive compound, isolated from the ethanolic extract of the <em>C. trifolia</em> and its binding affinities against a few proteins (HER2, EGFR and CXCR4) that are reported to get overexpressed under ovarian cancer had been thoroughly studied by using molecular docking means. Binding affinities of the compound vis-à-vis that of carboplatin, a FDA approved drug to the ovarian cancer, to interact with the protein targets are quite impressive. The drug-likeness properties of the epifriedelanol and scope to develop the compound as a potent anti-ovarian cancer drug are discussed in this paper.</p><p> </p>

scholarly journals Synthesis, Crystal Structure, Inhibitory Activity and Molecular Docking of Coumarins/Sulfonamides Containing Triazolyl Pyridine Moiety as Potent Selective Carbonic Anhydrase IX and XII Inhibitors

Crystals ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1076
Author(s):  
Yassine Aimene ◽  
Romain Eychenne ◽  
Frédéric Rodriguez ◽  
Sonia Mallet-Ladeira ◽  
Nathalie Saffon-Merceron ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Carbonic Anhydrase ◽  
Inhibitory Activity ◽  
Cancer Drug ◽  
Drug Candidate ◽  
Coumarin Derivatives ◽  
X Ray Diffraction ◽  
Rhenium Complex ◽  
Pyridine Moiety ◽  
Docking Calculations

In this work, two classes of Carbonic Anhydrase (CA) inhibitors, sulfonamide and coumarin derivatives linked to pyta moiety (2a-b) and their corresponding rhenium complexes (3a-b), were designed. These compounds were synthesized and fully characterized by classical analytical methods and X-ray diffraction. All the synthesized compounds were evaluated for their inhibitory activity against the hCA isoforms I, II, IX and XII. They exhibited high inhibitory activities in the range of nanomolar for both hCA IX and hCA XII isoforms. The sulfonamide compound 2a showed the strongest inhibition against the tumour-associated hCA IX isoform with a Ki of 11.7 nM. The tumour-associated isoforms hCA IX and hCA XII were selectively inhibited by all the coumarin derivatives, with inhibition constants ranging from 12.7 nM (2b) to 44.5 nM (3b), while the hCA I and II isoforms were slightly inhibited (in the micromolar range), as expected. In terms of selectivity, compared to previously published rhenium complex-based CA inhibitors, complex 3b showed one of the highest selectivities against hCA IX and hCA XII compared to the off-target isoforms hCA I and hCA II, making it a potential anti-cancer drug candidate. Molecular docking calculations were performed to investigate the inhibition profiles of the investigated compounds at the tumour-associated hCA IX active site and to rationalize our results.

scholarly journals Crystal structure and molecular docking studies of new pyrazole-4-carboxamides

2019 ◽  
Vol 25 (1) ◽  
pp. 66-72 ◽  
Author(s):  
Li Qiao ◽  
Peng-Peng Cai ◽  
Zhong-Hua Shen ◽  
Hong-Ke Wu ◽  
Cheng-Xia Tan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Botrytis Cinerea ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Active Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Docking Studies ◽  
H Nmr

AbstractTwo pyrazol-4-carboxamides, 3-(difluoromethyl)-N-(mesitylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxa-mide (7a) and 3-(difluoromethyl)-N-((3,5-dimethylphenyl) carbamoyl)-1-methyl-1H-pyrazole-4-carboxamide (7b) were synthesized and their structures were confirmed by the aid of 1H NMR and HRMS analyses. The structure of the pyrazole-4-carboxamide, 7a was also determined by X-ray diffraction. The preliminary activity results demonstrate that these two compounds exhibit good inhibitory activity against Botrytis cinerea. Further docking results indicated that the key active group is difluoromethyl pyrazole moiety.

scholarly journals Molecular Docking Analysis Of Some Phytochemicals On Two SARS-CoV-2 Targets: Potential Lead Compounds Against Two Target Sites of SARS-CoV-2 Obtained from Plants

2020 ◽  
Author(s):  
Amaka Ubani ◽  
Francis Agwom ◽  
Oluwatoyin RuthMorenikeji ◽  
Shehu Nathan ◽  
Pam Luka ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Potential Candidate ◽  
Binding Affinities ◽  
Protein Targets ◽  
Docking Analysis ◽  
Lead Compounds ◽  
Target Sites ◽  
Antiviral Activities ◽  
Molecular Docking Analysis

AbstractCOV spike (S) glycoprotein and Mpro are two key targets that have been identified for vaccines and drug development against the COVID-19 disease. Virtual screening of some compounds of plants origin that have shown antiviral activities were carried out on the two targets, 6lu7 and 6vsb by docking with the PyRx software. The binding affinities were compared with other compounds and drugs already identified as potential ligands for 6lu7 and 6vsb as well as Chloroquine and hydroxychloroquine. The docked compounds with best binding affinities were also filtered for drug likeness using the SwissADME and PROTOX platforms on the basis of Physicochemical properties and toxicity respectively. The docking results revealed that scopodulcic acid and dammarenolic acid had the best binding affinity on the s-glycoprotein and Mpro protein targets respectively. Silybinin also demonstrated a good binding affinity to both protein targets making it a potential candidate for further evaluation as repurposed candidate for SARS COV2 with likelihood of having a multitarget activity.

scholarly journals Phytochemical Screening of Adathodai Kudineer A Siddha Herbal concoction and Evaluation of its binding affinity with SARS-CoV-2 Spike Protein and ACE2 Receptor Spike protein Complex through Molecular Docking in silico approach

2021 ◽  
Vol 12 (2) ◽  
pp. 366-374
Author(s):  
Christian G J ◽  
Meenakumari R ◽  
Rajamaheswari K ◽  
Priyanka Sekaran ◽  
Gajalakshmi G ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Ethanolic Extract ◽  
Spike Protein ◽  
Pharmacological Effects ◽  
Protein Targets ◽  
Online Tool ◽  
Protein Target ◽  
Current Trends ◽  
Powerful Approach ◽  
Molecular Compounds

Adathodai kudineer (AK) a Classical Siddha formulation is used to treat various fevers which cause moderate to severe acute respiratory symptoms as is indicated in the text. GC-MS analysis was carried out to identify the presence of potent lead molecules in AK against novel corona virus. The aqueous extract has shown the following bioactive compounds such as Napthalene, Benzene Propanol, Benzene Acetic Acid, Furazan-3-amine, Pyrazol-4-Carboxylic acid, 2(3H) Furanone. The ethanolic extract of AK exhibited the molecular compounds such as Eucalyptol, Toluene, 2-Carene, Alpha-Copaene, 1,6-Cyclodecadiene, Aromadendrene, Gamma-murolene, Beta-copaene, Cubebol, Selina-3,7 (11) - Diene, 2-Butanone. Molecular docking is a powerful approach in current trends to identify the possibility of pharmacological effects of medicinal compounds which could be exerted over their Corresponding Protein targets which are relevant for causing disease. Using Auto dock Vina Software, the biomolecules of AK were analyzed through molecular docking against SARS-CoV-2 Spike Protein (PDB ID 6LU7) and SARS-CoV-2 Spike Protein – ACE 2 receptor complex (6LZG). ADME properties were also recorded for the aqueous and ethanolic extracts of AK compounds using online tool SWISS ADME. The binding energy observed were of the order: -10.9 Kcal/mol, -8.0 Kcal/mol, -7.8 Kcal/mol for the compounds Alpha-Copaene, Gamma-Murolene, Selina-3,7 (11)–Diene respectively towards the protein target 6LZG and -8.2 Kcal/mol, -6.6 Kcal/Mol, -6.5 Kcal/Mol, for the compounds Alpha-Copaene, Cubebol, Aromadendrene respectively towards for the target 6LU7. These findings confirm that the Siddha formulation Adathodai Kudineer has some potent activity against SARS-CoV-2 Virus COVID19 disease.

scholarly journals Molecular docking analysis of selected phytochemicals on two SARS-CoV-2 targets

F1000Research ◽  
2020 ◽  
Vol 9 ◽  
pp. 1157
Author(s):  
Amaka Ubani ◽  
Francis Agwom ◽  
Oluwatoyin Ruth Morenikeji ◽  
Nathan Yakubu Shehu ◽  
Emmanuel Arinze Umera ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Affinity ◽  
Drug Formulation ◽  
Potential Candidate ◽  
Binding Affinities ◽  
Plant Origin ◽  
Protein Targets ◽  
Docking Analysis ◽  
Antiviral Activities

Background: The coronavirus spike (S) glycoprotein and M protease are two key targets that have been identified for vaccines and drug development against COVID-19. Methods: Virtual screening of some compounds of plant origin that have shown antiviral activities were carried out on the two targets, the M protease (PDB ID 6LU7) and S glycoprotein (PDB ID 6VSB), by docking with PyRx software. The binding affinities were compared with other compounds and drugs already identified as potential ligands for the M protease and S glycoprotein, as well as chloroquine and hydroxychloroquine. The docked compounds with best binding affinities were also filtered for drug likeness using the SwissADME and PROTOX platforms on the basis of physicochemical properties and toxicity, respectively. Results: The docking results revealed that scopadulcic acid and dammarenolic acid had the best binding affinity for the S glycoprotein and Mpro protein targets, respectively. Silybinin, through molecular docking, also demonstrated good binding affinity for both protein targets making it a potential candidate for further evaluation as repurposed candidate for SARS-CoV-2, with likelihood of having multitarget activity as it showed activities for both targets. Conclusions: The study proposes that scopadulcic acid and dammarenolic acid be further evaluated in vivo for drug formulation against SARS-COV-2 and possible repurposing of Silybinin for the management of COVIV-19.

scholarly journals Molecular Docking Evaluation of Syzygium aromaticum Isolated Compounds Against Exo-β-(1,3)-glucanases of Candida albicans

2021 ◽  
pp. 34-44
Author(s):  
Mohammed H. F. Shalayel ◽  
Ghassab M. Al-Mazaideh ◽  
Farhan Khashim Al Swailmi ◽  
Saleem Aladaileh ◽  
Saada Nour ◽  
...  
Keyword(s):  
Candida Albicans ◽  
Molecular Docking ◽  
Active Site ◽  
Inhibitory Activity ◽  
Docking Study ◽  
Syzygium Aromaticum ◽  
Binding Affinities ◽  
Molecular Docking Study ◽  
Pubchem Database

Seventeen compounds from Syzygium aromaticum are selected for exo-β-(1,3)-glucanases inhibitory activity by using molecular docking study. The compounds are uploaded from the PubChem database and molecular docking with AutoDock 1.5.6 tools is carried out. The molecular docking scores indicate that stigmasterol and campesterol are of the highest potentials, and approximately have similar binding affinities with Candida albicans' active site (3N9K, 3O6A). The hydroxyl moiety has played an important role in the antifungal potentiality of all studied compounds.

scholarly journals Extract of ceplukan (Physalis angulata L.) inhibited proliferation and induced apoptosis in myeloma cell line

Food Research ◽  
2019 ◽  
pp. 755-760
Author(s):  
Maryati ◽  
E. Sutrisna ◽  
A. Saifudin ◽  
I.D. Kusumaningrum ◽  
M.F. Abu Bakar
Keyword(s):  
Cytotoxic Effect ◽  
Ethanolic Extract ◽  
Ethanol Extract ◽  
Bioactive Compound ◽  
Myeloma Cell ◽  
Cancer Drug ◽  
Myeloma Cells ◽  
Double Staining Method ◽  
Induced Apoptosis

Cancer is one of the main causes of death globally. Thus, research to develop a new cancer drug is still ongoing. Physallis angulata L. (ceplukan) is one of the Indonesian plants that has been shown to display anti-cancer activity. This research aimed to examine the cytotoxic effect of ethanol extract of P. angulata L., the effect on cell proliferation and the apoptosis-inducing ability against myeloma cells. P. angulata L. plant was extracted using 96% ethanol. The observations of the cytotoxic effect of extract and the proliferation of myeloma cells were done by MTT assay. The effect of the extract on apoptosis was determined by double staining method using ethidium bromide-acridine orange. Markers for apoptosis were measured by immunocytochemistry test. The results showed that the extract of P. angulata exhibited cytotoxic effects on myeloma cells with an IC50 value of 70.92 µg/ml. The extract inhibited the proliferation of myeloma cells and induced apoptosis in myeloma cancer cells by upregulating the expression of p53 and Bax. This result suggested that ethanolic extract of P. angulata L. had the potential to be developed as blood cancer drug. Further study on the isolation of the bioactive compound and in vivo mechanism is in progress.

scholarly journals Luteolin: A Potential Multiple Targeted Drug Effectively Inhibits Diabetes Mellitus Protein Targets

2021 ◽  
pp. 161-171
Author(s):  
Rakesh Davella ◽  
Estari Mamidala
Keyword(s):  
Diabetes Mellitus ◽  
Molecular Docking ◽  
Docking Studies ◽  
Binding Energies ◽  
Binding Affinities ◽  
Protein Targets ◽  
Target Proteins ◽  
Dipeptidyl Peptidase 4 ◽  
Glucose Levels ◽  
Blood Glucose Levels

Background: Diabetes is a significant health problem that has reached worrisome proportions: almost half of the world's population now has diabetes. Diabetes mellitus, or diabetes, is a severe, long-term disease in which a person's blood glucose levels are elevated due to their body's inability to make any or enough insulin, or to properly utilise the insulin that it does produce. The chemicals extracted from medicinal plants were shown to be both safer and more bioactive than manufactured medicines. Objective: The goal of this research was to use molecular docking to find possible binding affinities of luteolin, a phytocompound from Rumex vesicarius L, to five target proteins, in order to find the lead molecule against diabetes. Methodology: One chemical was isolated from Rumex vesicarius L. leaves in this research. The binding affinity of the complexes was calculated using molecular docking studies. The docking procedure was carried out using AutoDock Tools 1.5.6, which brought the ligand together with the target proteins. Results: The binding energies of Luteolin with major Glutamine-fructose-6-phosphate amido transferase (GFAT1), Pancreatic α-Amylase, Forkhead box protein O1(FOX01), α--glucosidase, and Dipeptidyl peptidase-4 (DPP-4) were determined to be -6.89, -6.80, -6.36, -9.35, and -7.72 kcal. Conclusion: Our findings suggest that luteolin can target not only α--glucosidase but also DPP4 and other targets, suggesting that they may be used as type 2 diabetes mellitus inhibitors. We believe that this phytochemical, luteolin, may be utilised in preclinical studies as an anti-diabetic drug to combat diabetes mellitus.

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