scholarly journals In Silico Docking Analysis and Admet Prediction of Thymoquinone Derivatives Against Ovarian Cancer

2021 ◽  
Vol 37 (1) ◽  
pp. 221-228
Author(s):  
Mavara Azmi ◽  
Imam Pasha Syed ◽  
Anupama Koneru
Keyword(s):  
Nigella Sativa ◽  
Biological Activities ◽  
Docking Study ◽  
Pharmacokinetic Parameters ◽  
Binding Pattern ◽  
Active Constituent ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Anti Cancer ◽  
Cancer Activity

Thymoquinone, the active constituent of Nigella sativa has been reported to have various biological activities. Due to its significance, various analogues of it have been synthesized and reported for anti-cancer activity. In the present research, we have taken the analogs of thymoquinone and performed docking study with an objective to find the binding pattern of all the molecules. Apart from this, pharmacokinetic parameters were predicted along with their toxicological parameters. From the results, the molecule Thy09 was found to have the optimized structure and further modification on this could lead to more potent compounds.

ANTICANCER EFFECT OF UVARIA GENUS

2014 ◽  
pp. 98-101
Author(s):  
Thi Bich Hien Le ◽  
Viet Duc Ho ◽  
Thi Hoai Nguyen
Keyword(s):  
Biological Activities ◽  
Current Trend ◽  
Healthcare Systems ◽  
Chemical Compositions ◽  
Cancer Therapies ◽  
Pharmacological Effects ◽  
Anticancer Effect ◽  
Anti Cancer ◽  
Tropical Areas ◽  
Cancer Activity

Nowadays, cancer treatment has been a big challenge to healthcare systems. Most of clinical anti-cancer therapies are toxic and cause adverse effects to human body. Therefore, current trend in science is seeking and screening of natural compounds which possess antineoplastic activities to utilize in treatment. Uvaria L. - Annonaceae includes approximately 175 species spreading over tropical areas of Asia, Australia, Africa and America. Studies on chemical compositions and pharmacological effects of Uvaria showed that several compound classes in this genus such as alkaloid, flavonoid, cyclohexen derivaties, acetogenin, steroid, terpenoid, etc. indicate considerable biological activities, for example anti-tumor, anti-cancer, antibacterial, antifungal, antioxidant, etc. Specifically, anti-cancer activity of fractions of extract and pure isolated compounds stands out for cytotoxicity against many cancer cell lines. This study provides an overview of anti-cancer activity of Uvaria and suggests a potential for further studies on seeking and developing novel anti-cancer compounds. Key words: Anti-cancer, Uvaria.

scholarly journals Synergistic Action of Stilbenes in Muscadine Grape Berry Extract Shows Better Cytotoxic Potential Against Cancer Cells Than Resveratrol Alone

Biomedicines ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 96 ◽  
Author(s):  
Subramani Paranthaman Balasubramani ◽  
Mohammad Atikur Rahman ◽  
Sheikh Mehboob Basha
Keyword(s):  
Cytotoxic Activity ◽  
Cancer Cells ◽  
Biological Activities ◽  
Grape Berry ◽  
Similar Response ◽  
Synergistic Activity ◽  
Anti Cancer ◽  
Muscadine Grape ◽  
Berry Extracts ◽  
Cancer Activity

Muscadine grape is rich in stilbenes, which include resveratrol, piceid, viniferin, pterostilbene, etc. Resveratrol has been extensively studied for its biological activities; however, the synergistic effect of stilbene compounds in berry extracts is poorly understood. The aim of this study was to evaluate the anti-cancer activity of stilbene-rich muscadine berry extract and pure resveratrol. Stilbenes were extracted from ripened berries of muscadine grape cultivars, Pineapple, and Southern Home. HPLC analysis was performed to determine quantity of stilbenes. The extracts were tested for their cytotoxic activity against A549 (lung carcinoma cells), triple negative breast cancer (HCC-1806) and HepG2 (human liver cancer) cells. The stilbene-rich extracts of the muscadine berry extracts showed cytotoxic activity against all of the cells tested. The extracts at 1 μg/mL induced death in 50–80% of cells by 72 h of treatment. About 50 μg/mL of resveratrol was required to induce a similar response in the cells. Further, modulation of genes involved in tumor progression and suppression was significantly (p < 0.0005) higher with the HepG2 cells treated with stilbene-rich berry extracts than the pure resveratrol. This shows that the synergistic activity of stilbenes present in muscadine grape berries have more potent anti-cancer activity than the resveratrol alone.

DNA-binding, photocleavage and anti-cancer activity of tin(IV) corrole

2018 ◽  
Vol 22 (09n10) ◽  
pp. 739-750 ◽  
Author(s):  
An-Na Xie ◽  
Zhao Zhang ◽  
Hua-Hua Wang ◽  
Atif Ali ◽  
Dong-Xu Zhang ◽  
...  
Keyword(s):  
Dna Binding ◽  
Binding Mode ◽  
Calf Thymus Dna ◽  
Free Base ◽  
Docking Analysis ◽  
Calf Thymus ◽  
Anti Cancer ◽  
Active Intermediate ◽  
Dna Scission ◽  
Cancer Activity

A new tin(IV) corrole, 5,10,15-tris(4-methoxycarbonylphenyl) corrole tin(IV) (1-Sn) was synthesized and characterized. The DNA binding, photocleavage and anti-cancer activity were studied and compared with its free-base. The interaction of 1-Sn and its free-base 1 with calf thymus DNA had been investigated by spectroscopic methods, viscosity measurements and molecular docking analysis. The results revealed that 1-Sn and 1 could interact with calf thymus DNA via an outside groove binding mode. Furthermore, although 1 displayed no photonuclease activity, 1-Sn exhibited good photonuclease activity as indicated by agarose gel electrophoresis, and superoxide anion might be the active intermediate for the DNA scission. Finally, 1 was nontoxic but 1-Sn displayed cytotoxicity towards A549 tumor cell lines.

Novel 1,2-thiazine-pyridine hybrid: Design, synthesis, antioxidant activity and molecular docking study

2022 ◽  
Vol 19 ◽  
Author(s):  
Rania B. Bakr ◽  
Nadia A.A. Elkanzi
Keyword(s):  
Antioxidant Activity ◽  
Ascorbic Acid ◽  
Biological Activities ◽  
Radical Scavenging ◽  
Reducing Power ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Sod Activity ◽  
Design Synthesis ◽  
In Silico Docking

Background & objectives: 1,2-thiazine and pyridine heterocycles drew much attention due to their biological activities including antioxidant activity. Based upon fragment based drug design, novel pyrido[1,2]thiazines 9a-c, thiazolidinopyrido[1,2]thiazines 10a-c and azetidinopyrido[1,2]thiazines 11a-c were designed and prepared. Methods: These novel derivatives 9a-c, 10a-c and 11a-c were subjected to screening for their antioxidant activity via various assays as DPPH radical scavenging potential, reducing power assay and metal chelating potential. Results: All the assayed derivatives exhibited excellent antioxidant potential and the tested compounds 9a, 9b, 10a, 10b, 11a and 11b exhibited higher DPPH scavenging potential (EC50 = 32.7, 53, 36.1, 60, 40.6 and 67 µM, respectively) than ascorbic acid (EC50 = 86.58 µM). While targets 9a, 10a and 11a (RP50 = 52.19, 59.16 and 52.25 µM, respectively) exhibited better reducing power than the ascorbic acid (RP50 = 84.66 µM). Computational analysis had been utilized to prophesy the bioactivity and molecular properties of the target compounds. Conclusion: To predict the binding manner of the novel derivatives as antioxidants, in-silico docking study had been performed to all the newly prepared compounds inside superoxide dismutase (SOD) and catalase (CAT) active site. The most active antioxidant candidate 9a (EC50 = 32.7 µM, RP50 = 52.19 µM) displayed excellent binding with Lys134 amino acid residing at Cu-Zn loop of SOD with binding energy score = -7.54 Kcal/mol thereby increase SOD activity and decrease reactive oxygen species.

A biphosphinic ruthenium complex with potent anti-bacterial and anti-cancer activity

2017 ◽  
Vol 41 (21) ◽  
pp. 13085-13095 ◽  
Author(s):  
José Marcos da Silveira Carvalho ◽  
Andressa Hellen de Morais Batista ◽  
Nádia Accioly Pinto Nogueira ◽  
Alda Karine Medeiros Holanda ◽  
Jackson Rodrigues de Sousa ◽  
...  
Keyword(s):  
Ruthenium Complex ◽  
Biological Activities ◽  
Anti Cancer ◽  
Cancer Activity

Photorelease of CO and moderate binding to DNA did not seem to be essential features for potent biological activities.

scholarly journals ANTI-PARKINSON POTENTIAL OF PERSEA AMERICANA SEED EXTRACTS THROUGH IN-SILICO DOCKING STUDY

2020 ◽  
pp. 152-155
Author(s):  
RACHAEL EVANGELINE ◽  
NIHAL AHMED
Keyword(s):  
Binding Energy ◽  
Hydrogen Bonds ◽  
In Silico ◽  
Water Extract ◽  
Docking Study ◽  
Persea Americana ◽  
Ligand Docking ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Free Binding Energy

Objective: The aim of this study is to investigate the potential of Persea americana extracts for their Anti-Parkinson application through an in-silico docking study. Methods: PubChem and protein data bank databases were used to retrieve 3D structures. AutoDock4 was used to perform protein-ligand docking analysis. PyMOL was used to visualize the docking results. Results: Among the 30 ligand, the highest affinity was demonstrated by Hesperidin with a free binding energy of −6.8 kcal/mol and formation of five hydrogen bonds. The second highest significance was demonstrated by Biphenyl 4-(4-diethylaminobenzylidenamino) with a free binding energy of −5.9 kcal/mol with the formation of 2 hydrogen bonds. Among the three sets of phytochemicals from different solvent extracts, water extract demonstrated the highest potential as Anti-Parkinson active. Conclusion: P. americana extracts were analyzed for their Anti-Parkinson potential, and among the three extracts, the aqueous extract was predicted to have significant Anti-Parkinson potential, based on in silico docking analysis, due to the presence of active phytochemicals such as Hesperidin and others.

Evaluation of Selected Natural Compounds for Cancer Stem Cells Targeted Anti-cancer Activity: A Molecular Docking Study

2016 ◽  
Vol 15 (4) ◽  
pp. 1-21 ◽  
Author(s):  
Karthika Mayan ◽  
Sameera Samarakoon ◽  
Kamani Tennekoon ◽  
Asitha Siriwardana ◽  
José Valverde
Keyword(s):  
Stem Cells ◽  
Molecular Docking ◽  
Cancer Stem Cells ◽  
Docking Study ◽  
Natural Compounds ◽  
Molecular Docking Study ◽  
Anti Cancer ◽  
Cancer Activity

A link between chemical structure and biological activity in triterpenoids

2021 ◽  
Vol 16 ◽  
Author(s):  
Zang Li ◽  
Hao Xu ◽  
Chao Huang ◽  
Cunqin Wang ◽  
Rongbin Wang ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Biological Activities ◽  
Chemical Structures ◽  
Pentacyclic Triterpenoid ◽  
Medicinal Value ◽  
Anti Cancer ◽  
Cell Death Signaling ◽  
Cancer Activity ◽  
Novel Therapeutic ◽  
Skeleton Structure

Background: Plants with triterpenoid compounds in nature have various biological activities and are reported in many scientific works of literature. Triterpenoids are compounds that draw the attention of scientists because of their wide source, wide variety, high medicinal value, and anti-tumor properties. However, a lack of approach to understand their chemical structures has limited the fundamental comprehension of these compounds in cancer cell therapy. Objective: To seek anti-cancer activity of the structures of triterpenoid compounds and their derivatives, we summarized a number of plants and their derivatives that are a source of potential novel therapeutic anti-cancer agents. Methods: This work focuses on relevant 1036 patents and references that detail the structure of organic compounds and derivatives for the treatment of tumors. Result: Compared to tetracyclic triterpenoid, pentacyclic triterpenoid has contributed more to improve the autophagic signaling pathways of cancer cells. Conclusion: The heterogenous skeleton structure of triterpenoids impaired the programmed cell death signaling pathway in various cancers

Computational investigation of zerumbone as an inhibitor of TNF-alpha using molecular dynamics and molecular docking methods

2020 ◽  
Vol 17 ◽  
Author(s):  
Salam Pradeep Singh ◽  
Khumukcham Nongalleima ◽  
Ningthoujam Indrajit Singh ◽  
Wahengbam Kabita Chanu ◽  
Thiyam Ramsing Singh ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cancer Cell ◽  
Md Simulations ◽  
Inhibitory Effect ◽  
Computational Techniques ◽  
Computational Investigation ◽  
Docking Analysis ◽  
Tnf Α ◽  
Anti Cancer ◽  
Cancer Activity

Background: There are several reports on the anti-cancer property zerumbone such as breast, cervical and ovarian cancer. But the investigation on the actual protein target is the least concern and there are few reports on the inhibitory effect of zerumbone against specific cancer-causing proteins and enzymes. Therefore, investigation is required in a much deeper molecular level. Objective: To determine the anti-proliferative activity of Zerumbone against cervical cancer cell and assessing its TNF-α enzyme inhibitory action. Methods: The investigation emphasized anti-cancer activity of zerumbone against HeLa cells on and its subsequent TNF-α assay. Further, computational studies of Zerumbone as an inhibitor of TNF-α were carried out using computational techniques such as docking and MD simulations. Results and Discussion: From the molecular docking analysis, it was observed and substantiated that the α,β-Unsaturated carbonyl scaffold is the main driving force for its anti-cancer activity in zerumbone and inhibition of TNF-α. Conclusion: Zerumbone might be potent anti-cancer agents targeting the HeLa cancer cell lines and inhibiting the TNF-α enzyme.

1,3,4-Thiadiazolo (3,2-Α) Pyrimidine-6-Carbonitrile Scaffold as PARP1 Inhibitors.

2020 ◽  
Vol 21 ◽  
Author(s):  
Elizabeth Eldhose ◽  
Kaviarasan Lakshmanan ◽  
Praveen T. Krishnamurthy ◽  
Kalirajan Rajagopal ◽  
Manal Mohammed ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Biological Activities ◽  
Docking Study ◽  
Binding Mode ◽  
Oral Toxicity ◽  
Standard Drug ◽  
In Silico Docking

Background: 1,3,4-thiadiazolo pyrimidine is a lead molécule which is versatile for a wide variety of biological activities and in continuation of our interest in establishing some novel heterocyclic compounds for antitumor activity. Objective: The objective of the study was to synthesize series of 5-amino-7-(substituted aldehyde)-2[(naphthalene-2-yloxy)methyl] - [1,3,4]thiadiazolo-[3,2-α]-pyrimidine-6- carbonitrile derivative and evaluated for their possible in vitro and in vivo anticancer activity. Methods: Herein we report the synthetic scheme which was followed for the preparation of a series of title compounds B1- B9 is outlined in the scheme 1. The intermediate 5-[(naphthalen-2- yloxy)methyl]-1,3,4-thiadiazolo-2-amine was prepared by heating 2-naphthoxyacetic acid and thiosemicarbazide in presence of phosphoryl chloride at a temperature of 65 - 750C. The obtained compound reacted with malononitrile and appropriate amount of aromatic and heteroaromatic aldehydes in refluxing ethanol yielded 5-amino-7-(substituted aldehyde)-2[(naphthalene-2-yloxy)methyl] -[1,3,4]thiadiazolo-[3,2-α]-pyrimidine-6- carbonitrile derivatives (B1 – B9). The purity of synthesized compounds ensured by various spectral analysis. Results: In in-silico molecular docking studies compounds B3 and B9 show binding affinity like known PARP1 inhibitor olaparib. The cellular evaluation indicates that the anticancer activity of compounds B1, B3, B9 is significant when compared to standard drug (olaparib) against MDA-MB-232 cell line and compounds B3, B6, B7 are most active against MCF-7 cell lines. The most active compound B3 was subjected to acute oral toxicity studies by OECD 423 guidelines and in-vivo anti-cancer studies were carried out using DMBA induced model. Conclusion: The in-silico docking study of the newly synthesized compounds were performed, the results showed good binding mode in the active site of PARP1 enzyme. In-silico ADME properties of synthesized compounds were also studied and showed good drug like properties.

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