Network pharmacology-based virtual screening of natural products from Clerodendrum species for identification of novel anti-cancer therapeutics

2017 ◽  
Vol 13 (2) ◽  
pp. 406-416 ◽  
Author(s):  
Barbi Gogoi ◽  
Dhrubajyoti Gogoi ◽  
Yumnam Silla ◽  
Bibhuti Bhushan Kakoti ◽  
Brijmohan Singh Bhau
Keyword(s):  
Natural Products ◽  
Virtual Screening ◽  
Cancer Therapeutics ◽  
Network Pharmacology ◽  
Anticancer Compounds ◽  
Pharmacological Approach ◽  
Anti Cancer

In the present work, latest network pharmacological approach has been used for the screening of natural anticancer compounds from Clerodendrum species.

Natural Products Genomics: A novel approach for the discovery of anti-cancer therapeutics

2011 ◽  
Vol 64 (3) ◽  
pp. 217-225 ◽  
Author(s):  
N.R. Monks ◽  
B. Li ◽  
S. Gunjan ◽  
D.T. Rogers ◽  
M. Kulshrestha ◽  
...  
Keyword(s):  
Natural Products ◽  
Cancer Therapeutics ◽  
Novel Approach ◽  
Anti Cancer

Emerging role of terpenoids for the treatment of cancer: A review

2021 ◽  
Vol 21 ◽  
Author(s):  
Bhawna Chopra ◽  
Ashwani Kumar Dhingra ◽  
Kanaya Lal Dhar ◽  
Kunal Nepali
Keyword(s):  
Natural Products ◽  
Cancer Therapeutics ◽  
Literature Survey ◽  
Structure Activity ◽  
Anti Cancer ◽  
Systematic Structure ◽  
Pharmacological Potential ◽  
Systematic Identification ◽  
Cancer Activity

Aim: Terpenes are natural compounds found in several organisms belonging to the animal and plant kingdom, therefore, constitute the largest class of natural products and were a rich reservoir of candidate compounds for drug discovery. The review aims to focus on that the extensive is still needed to explore the anti-cancer components from natural products may led to the development of variety of derived terpenoidal moieties. Method: Literature survey has been carried out to determine the overwelhming potential of terpenoids. Results: The present article provides an overview of development of isoprene unit and the generation of the various types of terpenes which exhibits pharmacological potential. The anti-cancer activity of terpenoids appears promising and will potentially open more opportunities for cancer therapy. However, current studies are restricted to descriptive findings and some of them lack mechanistic insights and systematic structure--activity relationship studies. Future efforts into the systematic identification of the targets of terpenoids are believed to increase chances of gaining breakthrough insights in the field. Conclusion: There is still hope that new therapeutic options for the control of cancer and any other painful syndromes will be developed from terpenes, which were proved to be great candidates for cancer therapeutics.

scholarly journals Computational Approaches for the Designing of Novel Anticancer Compounds Based on Pyrazolo[3,4-d]pyrimidine Derivatives as TRAP1 Inhibitor

2020 ◽  
Author(s):  
Amena Ali ◽  
Ola AbuAli ◽  
magda abdellattif
Keyword(s):  
Virtual Screening ◽  
Cancer Therapeutics ◽  
Docking Study ◽  
Qsar Model ◽  
Future Perspective ◽  
Least Squares Regression ◽  
Pyrimidine Derivatives ◽  
Binding Interaction ◽  
Anticancer Compounds ◽  
Computational Approaches

Abstract Tumor necrosis factor (TNF) receptor associated protein 1 (TRAP1), a mitochondrial paralog of Heat Shock Protein (Hsp90), is associated with tumorigenesis promotion in different cancers through the maintenance of integrity of mitochondria, reprogramming cellular metabolism and reducing the production of reactive oxygen species (ROS). Therefore, both TRAP1 and Hsp90 are found to be of interest as targeted in the development of cancer therapeutics. In the current research, various computational approaches have been used in the development of TRAP1 inhibitors as anticancer compounds of Pyrazolo[3,4-d]pyrimidine derivatives. The various studies including development of pharmacophore, docking, 3-D QSAR, virtual screening and other studies were performed on 34 different Pyrazolo[3,4-d]pyrimidine derivatives to record the potential ability of these compounds. The required key features for the study is being provided by the pharmacophore study which provide DHHRR_1 hypothesis. 3D QSAR (atom-based analysis) was performed with different 34 pyrazole derivatives, which has been divided into two groups i.e. training set and test sets, provide the knowledge of the involvement of various fields of atom-based QSAR. The statistically significant model for this QSAR model was determined by partial least squares regression (PLS) method for which R2 =0.96 and Q2 = 0.57 would be considered significant. The LOO cross-validation R2 CV = 0.58 was used for the validation of QSAR model. Based on the virtual screening study protocol for the optimized binding interaction with TRAP1 kinase receptors (PDB ID: 5Y3N), the compounds ZINC05297837, ZINC05434822 and ZINC72286418 were produced. The maximum XP docking scores (-11.265, -10.532, -10.422, -10.827, -10.753) were observed for potent pyrazole analogues (42, 46, 49, 56, 43) by docking study representing their possible significant interactions with amino acid residues (ASP 594, CYS 532, PHE 583, SER 536). Absorption, distribution, metabolism, and excretion (ADME) analysis was carried out providing the key information for the newly designed compounds and their drug ability. The results of the docking study were correlated with the 3-D QSAR analysis revealed the active conformation of TRAP1 inhibitors which is helpful and important for activity performance with future perspective.

Network Pharmacology of Ayurveda Formulation Triphala with Special Reference to Anti-Cancer Property

2015 ◽  
Vol 18 (9) ◽  
pp. 846-854 ◽  
Author(s):  
Uma Chandran ◽  
Neelay Mehendale ◽  
Girish Tillu ◽  
Bhushan Patwardhan
Keyword(s):  
Special Reference ◽  
Network Pharmacology ◽  
Anti Cancer

Animal Venoms have Potential to Treat Cancer

2019 ◽  
Vol 18 (30) ◽  
pp. 2555-2566 ◽  
Author(s):  
Bhaswati Chatterjee
Keyword(s):  
Cancer Therapeutics ◽  
Sea Anemones ◽  
Anticancer Activities ◽  
Inhibition Of Proliferation ◽  
Cycle Arrest ◽  
Venomous Animals ◽  
Anti Cancer ◽  
Cancerous Cells ◽  
Animal Venoms ◽  
Proteins And Peptides

The resistance to chemotherapeutics by the cancerous cells has made its treatment more complicated. Animal venoms have emerged as an alternative strategy for anti-cancer therapeutics. Animal venoms are cocktails of complex bioactive chemicals mainly disulfide-rich proteins and peptides with diverse pharmacological actions. The components of venoms are specific, stable, and potent and have the ability to modify their molecular targets thus making them good therapeutics candidates. The isolation of cancer-specific components from animal venoms is one of the exciting strategies in anti-cancer research. This review highlights the identified venom peptides and proteins from different venomous animals like snakes, scorpions, spiders, bees, wasps, snails, toads, frogs and sea anemones and their anticancer activities including inhibition of proliferation of cancer cells, their invasion, cell cycle arrest, induction of apoptosis and the identification of involved signaling pathways.

Virtual Screening for Novel Staphylococcus Aureus NorA Efflux Pump Inhibitors From Natural Products

2015 ◽  
Vol 11 (2) ◽  
pp. 135-155 ◽  
Author(s):  
Khac-Minh Thai ◽  
Trieu-Du Ngo ◽  
Thien-Vy Phan ◽  
Thanh-Dao Tran ◽  
Ngoc-Vinh Nguyen ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Natural Products ◽  
Virtual Screening ◽  
Efflux Pump ◽  
Efflux Pump Inhibitors

In silico discovery of novel flavonoids as poly ADP ribose polymerase (PARP) inhibitors

2020 ◽  
Vol 16 ◽  
Author(s):  
Ashish Shah ◽  
Ghanshyam Parmar ◽  
Avinash Kumar Seth
Keyword(s):  
Virtual Screening ◽  
In Silico ◽  
Synthetic Lethality ◽  
Parp Inhibitor ◽  
Parp Inhibitors ◽  
Docking Studies ◽  
Docking Score ◽  
Docking Method ◽  
Anti Cancer ◽  
In Silico Toxicity

Background: The concept of synthetic lethality is emerging field in the treatment of cancer and can be applied for new drug development of cancer as it has been already represented by Poly (ADP-ribose) polymerase (PARPs) inhibitors. Objectives: In this study we performed virtual screening of 329 flavonoids obtained from Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target (NPACT) database to identify novel PARP inhibitors. Materials and methods: Virtual screening carried out using different In Silico methods which includes molecular docking studies, prediction of druglikeness and In Silico toxicity studies. Results: Fifteen out of 329 flavonoids achieved better docking score as compared to rucaparib which is an FDA approved PARP inhibitor. These 15 hits were again rescored using accurate docking mode and drug-likeliness properties were evaluated. Accuracy of docking method was checked using re-docking. Finally NPACT00183 and NPACT00280 were identified as potential PARP inhibitors with docking score of -139.237 and -129.36 respectively. These two flavonoids were also showed no AMES toxicity and no carcinogenicity which was predicted using admetSAR. Conclusion: Our finding suggests that NPACT00183 and NPACT00280 have promising potential to be further explored as PARP inhibitors.

The Applications of Targeting Anti-Cancer Agents in Cancer Therapeutics

2015 ◽  
Vol 15 (7) ◽  
pp. 869-880 ◽  
Author(s):  
Guang-Chun Sun ◽  
X Yang ◽  
Yan Yu ◽  
Dai-Wei Zhao
Keyword(s):  
Cancer Therapeutics ◽  
Anti Cancer

scholarly journals Structure-Based Designing, Solvent Less Synthesis of 1,2,3,4-Tetrahydropyrimidine-5-carboxylate Derivatives: A Combined In Vitro and In Silico Screening Approach

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4424
Author(s):  
Uzma Arshad ◽  
Sibtain Ahmed ◽  
Nusrat Shafiq ◽  
Zaheer Ahmad ◽  
Aqsa Hassan ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Catalytic Amount ◽  
Pyrimidine Derivatives ◽  
Qsar Studies ◽  
Lead Compounds ◽  
Biological Potential ◽  
Anti Cancer ◽  
Anti Oxidant ◽  
Vitro Analysis

Objective: In this study, small molecules possessing tetrahydropyrimidine derivatives have been synthesized having halogenated benzyl derivatives and carboxylate linkage. As previously reported, FDA approved halogenated pyrimidine derivatives prompted us to synthesize novel compounds in order to evaluate their biological potential. Methodology: Eight pyrimidine derivatives have been synthesized from ethyl acetoacetate, secondary amine, aromatic benzaldehyde by adding catalytic amount of CuCl2·2H2O via solvent less Grindstone multicomponent reagent method. Molecular structure reactivity and virtual screening were performed to check their biological efficacy as an anti-oxidant, anti-cancer and anti-diabetic agent. These studies were supported by in vitro analysis and QSAR studies. Results: After combined experimental and virtual screening 5c, 5g and 5e could serve as lead compounds, having low IC50 and high binding affinity.

Innovatory role of nanomaterials as bio-tools for treatment of cancer

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Khuram Shahzad Ahmad ◽  
Muntaha Talat ◽  
Shaan Bibi Jaffri ◽  
Neelofer Shaheen
Keyword(s):  
Cancer Treatment ◽  
Cancer Therapeutics ◽  
Physicochemical Characteristics ◽  
Global Scale ◽  
Current Review ◽  
Anti Cancer ◽  
Different Types ◽  
Cancerous Cells

AbstractConventional treatment modes like chemotherapy, thermal and radiations aimed at cancerous cells eradication are marked by destruction pointing the employment of nanomaterials as sustainable and auspicious materials for saving human lives. Cancer has been deemed as the second leading cause of death on a global scale. Nanomaterials employment in cancer treatment is based on the utilization of their inherent physicochemical characteristics in addition to their modification for using as nano-carriers and nano-vehicles eluted with anti-cancer drugs. Current work has reviewed the significant role of different types of nanomaterials in cancer therapeutics and diagnostics in a systematic way. Compilation of review has been done by analyzing voluminous investigations employing ERIC, MEDLINE, NHS Evidence and Web of Science databases. Search engines used were Google scholar, Jstore and PubMed. Current review is suggestive of the remarkable performance of nanomaterials making them candidates for cancer treatment for substitution of destructive treatment modes through investigation of their physicochemical characteristics, utilization outputs and long term impacts in patients.

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