scholarly journals In silico Studies of Parasporin Proteins: Structural and Functional Insights and Proposed Cancer Cell Killing Mechanism for Parasporin 5 and 6

2019 ◽  
Vol 2 (1) ◽  
pp. E082-E090
Author(s):  
Nasima Aktar ◽  
◽  
Muhammad Manjurul Karim ◽  
Shakila Nargis Khan ◽  
Mustafizur Rahman ◽  
...  
Keyword(s):  
Cancer Cell ◽  
In Silico ◽  
Cell Killing ◽  
In Silico Studies

Promising Anticancer Therapeutics From Mushrooms: Current Findings and Future Perceptions

2020 ◽  
Vol 21 ◽  
Author(s):  
Mrunmaya Kumar Panda ◽  
Manish Paul ◽  
Sameer Kumar Singdevsachan ◽  
Kumananda Tayung ◽  
Swagat Kumar Das ◽  
...  
Keyword(s):  
Cell Proliferation ◽  
Cancer Cell ◽  
In Silico ◽  
Present Review ◽  
Cancer Cell Proliferation ◽  
Research Papers ◽  
Medicinal Mushrooms ◽  
In Silico Studies ◽  
Anticancer Therapeutics ◽  
Ethnomedicinal Uses

Background: Nowadays medicines derived from natural sources have drawn much attention as potential therapeutic agents in the suppression and treatment of cancer because of their low toxicity and fewer side effects. Objective: The present review aims to assess the currently available knowledge on the ethnomedicinal uses and pharmacological activities of bioactive compounds obtained from medicinal mushrooms towards cancer treatment. Methods: Literature search has been conducted for the collection of research papers from universally accepted scientific databases. These research papers and published book chapters were scrutinized to retrieve information on ethnomedicinal uses of mushrooms, different factors involved in cancer cell proliferation, clinical and in silico pharmaceutical studies made for possible treatments of cancer using mushroom derived compounds. Overall 241 articles were retrieved and reviewed from the year of 1970 to 2020, out of which 98 relevant articles were finally considered for preparation of this review. Results: This review presents an update on the natural bioactive substances derived from medicinal mushrooms and their role in inhibiting the factors responsible for cancer cell proliferation. Along with it, the present review also provides information on the ethnomedicinal uses, solvents used for extraction of anticancer metabolites, clinical trials, and in silico studies that were undertaken towards anticancer drug development from medicinal mushrooms. Conclusion: The present review provides an extensive knowledge on various anticancer substances obtained from medicinal mushrooms, their biological actions and in silico drug designing approaches which could form a basis for the development of natural anticancer therapeutics.

Novel N-bridged pyrazole-1-carbothioamides with potential antiproliferative activity: design, synthesis, in vitro and in silico studies

2021 ◽  
Vol 13 (20) ◽  
pp. 1743-1766
Author(s):  
Islam H El Azab ◽  
Essa M Saied ◽  
Alaa A Osman ◽  
Amir E Mehana ◽  
Hosam A Saad ◽  
...  
Keyword(s):  
Cell Lines ◽  
Cancer Cell ◽  
Anticancer Agents ◽  
Antiproliferative Activity ◽  
In Silico ◽  
Human Cancer ◽  
Cancer Cell Lines ◽  
Molecular Docking Study ◽  
In Silico Studies

Thiazole-substituted pyrazole is an important structural feature of many bioactive compounds, including antiviral, antitubercular, analgesic and anticancer agents. Herein we describe an efficient and facile approach for the synthesis of two series of 36 novel N-bridged pyrazole-1-phenylthiazoles. The antiproliferative activity of a set of representative compounds was evaluated in vitro against different human cancer cell lines. Among the identified compounds, compound 18 showed potent anticancer activity against the examined cancer cell lines. The in silico molecular docking study revealed that compound 18 possesses high binding affinity toward both SK1 and CDK2. Overall, these results indicate that compound 18 is a promising lead anticancer compound which may be exploited for development of antiproliferative drugs.

scholarly journals Jaceidin Flavonoid Isolated from Chiliadenus montanus Attenuates Tumor Progression in Mice via VEGF Inhibition: In Vivo and In Silico Studies

Plants ◽  
2020 ◽  
Vol 9 (8) ◽  
pp. 1031 ◽  
Author(s):  
Sameh S. Elhady ◽  
Enas E. Eltamany ◽  
Amera E. Shaaban ◽  
Alaa A. Bagalagel ◽  
Yosra A. Muhammad ◽  
...  
Keyword(s):  
Cell Line ◽  
Cancer Cell ◽  
In Silico ◽  
Cancer Cell Line ◽  
Control Group ◽  
Phytochemical Study ◽  
Aerial Parts ◽  
In Silico Studies

Phytochemical study of Chiliadenus montanus aerial parts afforded six compounds; Intermedeol (1), 5α-hydroperoxy-β-eudesmol (2), 5,7-dihydroxy-3,3’,4’-trimethoxyflavone (3), 5,7,4’-trihydroxy-3,6,3’-trimethoxyflavone (jaceidin) (4), eudesm-11,13-ene-1β,4β,7α-triol (5) and 1β,4β,7β,11-tetrahydroxyeudesmane (6). These compounds were identified based on their NMR spectral data. The isolated compounds were tested for their cytotoxicity against liver cancer cell line (HepG2) and breast cancer cell line (MCF-7). Jaceidin flavonoid (4) exhibited the highest cytotoxic effect in vitro. Therefore, both of jaceidin and C. montanus extract were evaluated for their in vivo anti-tumor activity against Ehrlich’s ascites carcinoma (EAC). Compared to control group, jaceidin and C. montanus extract decreased the tumor weight, improved the histological picture of tumor cells, lowered the levels of VEGF and ameliorate the oxidative stress. Molecular docking and in silico studies suggested that jaceidin was a selective inhibitor of VEGF-mediated angiogenesis with excellent membrane permeability and oral bioavailability.

scholarly journals Molecular docking and molecular dynamics simulation of the anticancer active ligand from Mimosa pudica to the Fibronectin Extra Domain A (EDA).

2021 ◽  
Author(s):  
Mayank kohli ◽  
Shivaji B Bole ◽  
Kamatchi C ◽  
Kiran Kimar
Keyword(s):  
Lung Cancer ◽  
Molecular Dynamics ◽  
Cancer Cell ◽  
In Silico ◽  
Dynamics Simulation ◽  
Mimosa Pudica ◽  
Leaf Extracts ◽  
Standard Drug ◽  
In Silico Docking ◽  
In Silico Studies

Mimosa pudica was observed to have many useful characters the main aim of the experiment is to strengthen the multiple potential value of M. Pudica L. To study its secondary metabolites antioxidant, anti-cancerous, GCMS and in-silico studies. In general, the methanol method is employed for obtaining leaf extracts. The preliminary phytochemical screening of the M. pudica leaf extract showed the presence of bioactive components such as terpenoids, flavonoids, glycosides, alkaloids, quinines, phenols, tannins, saponins, and coumarins. An attempt is made to check the anticancer activity towards the cancer cell line A549 (Lung cancer cells) by MTT assay. For the identification of the compounds and to obtain its structure the crude extract is analyzed by GC-MS technique. The result of the GC-MS is analyzed using bioinformatics tool for in-silico docking to find out its targets against lung cancer receptors and PDB ID is obtained from the RCBS PDB database. The affinity of the identified ligand molecules to bind to the active site of the protein was studied through docking. And the effectiveness of the ligand molecules was obtained through molecular dynamics for longer simulation. The RMSD, RMSF and RG interaction were studied to the screened compounds. Further, MMPBSA analysis was carried out for the selected and standard drug like irigenin compounds. These selected lead molecules shown the better binding energy compare to irigenin drug in MMPBSA. The lead derivatives have shown potential results against lung cancer cell lines.

Benzo[d]imidazol-5-yl)-5-(substituted)-1,3,4-Oxadiazoles: Synthesis, Anticancer, Antimicrobial and In Silico Studies

2019 ◽  
Vol 16 (9) ◽  
pp. 994-1005 ◽  
Author(s):  
Naveen Kumar ◽  
Swamy Sreenivasa ◽  
Bhuvanesh Sukhlal Kalal ◽  
Vasantha Kumar ◽  
Bantwal Shivarama Holla ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
Cell Line ◽  
Cancer Cell ◽  
In Silico ◽  
Cancer Cell Line ◽  
Diffusion Method ◽  
Future Research ◽  
Melanoma Cancer ◽  
In Silico Studies ◽  
A375 Melanoma

Background: Cancer is a fatal disease for mankind; continuous research is still going on for the invention of potent anticancer drugs. In this view, 1, 3, 4-Oxadiazoles are privileged molecules which attracted medicinal chemists towards their anticancer properties. Methods: A new series of benzo[d]imidazol-5-yl)-5-(substituted)-1,3,4-oxadiazole derivatives was synthesized in an efficient ‘one-pot’ nitro reductive cyclization using sodium dithionite as a cyclizing agent by a conventional method with good yield. All the structures of the synthesized molecules were characterized by IR, 1H NMR, HRMS and Mass spectral analysis. Anticancer activity screening against A375 melanoma cancer cell line and MDA-MB-231 breast cancer cell line along with antimicrobial activity were carried out using agar well diffusion method. Results: Compounds 8a and 8j of the series emerged as potent anticancer agents against A375 melanoma cancer cell line with IC50 47.06 µM and 36.76 µM, respectively. In silico studies also revealed that compounds 8a and 8j showed highest interaction with 2OH4 protein of VEGFR-2 tyrosine kinase. Substantial antibacterial and antifungal activities against the tested microorganism were observed for compounds 8j and 8g. Conclusion: Potent anticancer property has been observed with 1,3,4-Oxadiazole linked tetrafluro substituted benzene ring 8j indicating that future research on these type of molecules can be continued to improve the anticancer activity.

Isothymusin, a Potential Inhibitor of Cancer Cell Proliferation: An In Silico and In Vitro Investigation

2020 ◽  
Vol 20 (21) ◽  
pp. 1898-1909
Author(s):  
Shilpi Singh ◽  
Priyanka Kumari ◽  
Yusuf Hussain ◽  
Suaib Luqman ◽  
Abha Meena ◽  
...  
Keyword(s):  
Cancer Cell ◽  
In Silico ◽  
Radical Scavenging ◽  
Redox Activity ◽  
Breast Adenocarcinoma ◽  
Ocimum Sanctum ◽  
Breast Cancer Cell Lines ◽  
In Vitro Investigation ◽  
In Silico Studies

Background: Since centuries plant-based compounds are known for the treatment of cancer in both traditional and contemporary medicine. The problems like target non-specificity and toxicity are well-known regarding anticancer drugs. Therefore, target specific search of novel entities is constant. Isothymusin is a dimethoxy, trihydroxy flavone present in plants like Ocimum sanctum, and Limnophilla geoffrayi. There are limited reports available on the anticancer potential of isothymusin. Objectives: The effects of isothymusin on redox status, cell cytotoxicity, and targets involved in the promotion and progression of the cancer cells have been investigated. Methods: Antiproliferative efficacy was evaluated by MTT, Neutral Red Uptake, and Sulforhodamine-B assays. The spectrophotometric methods were adopted to study the effect against selected targets. Redox activity was assessed by in vitro antioxidant assays and the interaction study, ADMET profiling, and toxicity assessments were done in silico. Results: Isothymusin scavenges the radicals, i.e., DPPH and nitric oxide with moderate ferric reducing potential. It affected the proliferation of leukemia, colon, skin, and breast cancer cell lines by more than 50% but moderately affected prostate, kidney, lung, hepatic, and breast adenocarcinoma (up to 48%). Isothymusin inhibited the enzymes associated with the promotion stage of cancer, including cycloxygenase- 2 and lipoxygenase-5. Additionally, it also inhibited the activity of proliferation markers like cathepsin- D, dihydrofolate reductase, hyaluronidase, and ornithine-decarboxylase. Besides, in silico studies supported the in vitro enzyme inhibition assays outcome. Toxicity studies showed promising results of chemical descriptors and non-skin-irritant, moderate ocular-irritancy, and in vitro Ames test confirmed non-mutagenic nature. Conclusion: Isothymusin showed radical scavenging and anti-proliferative activities, which may be taken up as a phytochemical lead for the synthesis of analogues possessing enhanced anticancer potential.

The Morelloflavone as Potential Anticancer Agent against MCF-7 Breast Cancer Cell Lines: In vitro and In silico Studies

2021 ◽  
Vol 18 ◽  
Author(s):  
Darwati ◽  
Nurlelasari ◽  
Tri Mayanti ◽  
Nurul Ambardhani ◽  
Dikdik Kurnia
Keyword(s):  
Cancer Cell ◽  
Active Compound ◽  
In Silico ◽  
Caspase 9 ◽  
Cancer Cell Growth ◽  
Tnf Α ◽  
In Silico Studies ◽  
Her 2 ◽  
Mcf 7

Background: Breast cancer is a leading cause of death among people. Nowadays, the development of cancer treatment is focused on investigating anticancer drugs from natural compounds. Various methods, including in vitro, in vivo, and in silico ways, are used to assess potential. Exploring bioactive compounds from medicinal plant origin lies in their affordability and convenience to improve efficacy and minimize side effects. The Garcinia genus contains bioactive compounds such as xanthones, benzophenones, triterpenes, biflavonoids, and benzoquinones. Purpose: Investigate an active compound that can inhibit cancer cell growth and proteins that contribute to cancer cell growth, such as Caspase-9, TNF-α, ER-α, and HER-2. Methods: This study is divided into three steps. The first step is the isolation of the active compound from G. cymosa. The second step is an assessment of cytotoxic activity against MCF-7 cell by MTT assay, and the last one is an investigation of the molecular mechanism of an active compound against Caspase-9, TNF-α, ER-α, and HER-2 by in silico studies using various programs such as PyRx 0.8, PYMOL, and discovery studio programs. Results: Morelloflavone from G. cymosa stem barks has anticancer activity (55.84 µg/mL) eight times lower than doxorubicin (6.99 µg/mL), but it can block the activity of Caspase-9, TNF-α, ER-α, and HER-2. The binding affinity of morelloflavone is the strongest of all ligands. Conclusion: The natural flavonoid morelloflavone potencies as a new lead compound candidate for anticancer agent inhibit mode action mechanism of Caspase-9, TNF-α, ER-α, and HER-2, respectively.

In-silico studies and wet lab validation of Camptothecin derivatives for anti-cancer activity against liver (HepG2) and lung (A549) cancer cell lines

2021 ◽  
Vol 21 ◽  
Author(s):  
Komal Kalani ◽  
Dharmendra Kumar Yadav ◽  
Sarfaraz Alam ◽  
Feroz Khan ◽  
Mahendra P. Kashyap ◽  
...  
Keyword(s):  
Cell Line ◽  
Cell Lines ◽  
Cancer Cell ◽  
A549 Cell ◽  
In Silico ◽  
Topoisomerase I ◽  
Cancer Cell Lines ◽  
In Silico Admet ◽  
In Silico Studies

Bcakground: In the present study we have explored the utility of QSAR modelling, in silico ADMET, docking, chemical semi-synthesis and in vitro evaluation studies for the identification of active camptothecin (CPT) derivatives against cancer targeting human liver (HepG2) and lung (A549) cancer cell lines. Methods: Two QSAR models were developed as screenings tools using multiple linear regression (MLR) method followed by ADMET and docking studies. The regression coefficient (r2) and cross-validation regression coefficients (rCV2T) of the QSAR model for HepG2 cell line was 0.95 and 0.90 respectively, and for A549 cell line it was 0.93 and 0.81, respectively. Results: In silico studies show that CPT derivatives (CPT-1 and CPT-6) possess drug-like properties. Docking performed on DNA Topoisomerase-I, showed significant binding affinity. Finally, predicted active derivatives were chemically semi synthesized, spectroscopically characterized and evaluated in-vitro for cytotoxic/anticancer activity against HepG2 and A549 cell lines. Conclusion: The experimental results agreed with the predicted results. These findings may be of immense importance in the anticancer drug development from an inexpensive and widely available natural product, camptothecin.

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