Cyclooxygenase‐2 (COX‐2) is a key enzyme involved in overexpression in several human cancerous diseases including breast cancer. By performing efficient virtual screening in a series of active molecules or compounds from the Maybridge, NCI (National Cancer Institute), and Enamine databases, potential identification of COX‐2 inhibitors could lead to new prognostic strategies in the treatment of breast cancer. Based on a 50% structural similitude, compounds were chosen as the inductive model of COX‐2 inhibitions from these databases. Selected compounds were filtered and tested with Lipinski’s rule of five followed by absorption, distribution, metabolism, and excretion (ADME) properties. Subsequently, molecular docking was performed to achieve accuracy in screening and also to find an interactive mechanism between hit compounds with their respective binding sites. Simultaneously, molecular simulations of top‐scored compounds were selected and coded such as Maybridge_55417, NCI_30552, and Enamine_62410. Chosen compounds were analyzed and interpreted with COX‐2 affinity. Results endorsed that hydrophobic affinity and optimum hydrogen bonds were the forces driven in the interactive mechanism of in silico hits compounds with COX‐2 and can be used as efficient alternative therapeutic agents targeting deleterious breast cancer. With these in silico findings, compounds identified may prevent the action of the COX‐2 enzyme and thereby diminish the incidence of breast cancer.

Angiogenesis is crucial to the development of cancer because it allows the transport of oxygen, nutrients, and growth factors as well as the spread of tumors to distant organs. Inhibitors of angiogenesis prevent the formation of blood vessels that allow tumor cells to shrink, rather than promote tumor growth. Chitosan acts as a carrier for many drugs, since the compound has various properties such as biodegradable, less toxicity, more stable, simple, easy to prepare, and biocompatible. The aim of the current study was to evaluate the efficacy of chitosan nanoparticles encapsulated with troxerutin (Chi‐Trox NPs) against angiogenesis and cancer in ova chick chorioallantoic membrane (CAM) model. Chi‐Trox NPs were synthesized using a nanoprecipitation method and were characterized by various analyses. 24 hours’ fertilized eggs (6 eggs/group) were treated with native Trox and Chi‐Trox NPs for 5 days. The antiangiogenic activity was evaluated by morphometric, histopathological, immunohistochemical (CD104 and vimentin), and mRNA expression of MMP and FGF2 using RT‐PCR. The anticancer activity was evaluated by histopathological, immunohistochmical (CD44), and mRNA expression of FGF2 and MMP. The synthesized chitosan NPs were successfully encapsulated with troxerutin, and the loading efficiency of chitosan NPs was found to be 86.4 ± 0.12% and 13.2 ± 0.16% respectively. Morphometric analysis of Chi‐Trox NPs showed a considerable decrease in the number of blood vessels compared with control and native Trox. The histopathological observation of CAM confirmed that Chi‐Trox NPs induce a significant reduction in inflammatory cells and the thickness of blood capillaries compared to control and native Trox. The immunohistochemical evaluation of CAM revealed Chi‐Trox decreased CD104, vimentin and CD44 protein levels were compared with control and native Trox. Furthermore, the mRNA expression levels of FGF2 and MMP were significantly downregulated compared to their native forms. From the obtained results, Chi‐Trox NPs possess significant inhibition of angiogenesis and can be used as therapeutic agents for cancer in the future.

Introduction: Non-Small Cell Lung Cancer is the most prevalent type of cancer in lung cancer. Chemotherapy, radiation therapy, and other conventional cancer treatments have a low success rate. Thus, creating new medications is essential to halt the spread of lung cancer.Methods: In this study bioactive nature of lochnericine against Non-Small Cell Lung Cancer (NSCLC) was analyzed using various computational approaches such as quantum chemical calculations, molecular docking, and molecular dynamic simulation. Furthermore, the MTT assay shows the anti-proliferation activity of lochnericine.Results and Discussion: Using Frontier Molecular Orbital (FMO), the calculated band gap energy value associated with bioactive compounds and the molecule’s potential bioactivity is confirmed. The H38 hydrogen atom and O1 oxygen atom in the molecule are effectively electrophilic, and potential nucleophilic attack sites were confirmed through analysis of the Molecular electrostatic potential surface. Furthermore, the electrons within the molecule were delocalized, which confers bioactivity on the title molecule and was authorized through Mulliken atomic charge distribution analysis. A molecular docking study revealed that lochnericine inhibits non-small cell lung cancer-associated targeted protein. The lead molecule and targeted protein complex were stable during molecular dynamics simulation studies till the simulation period. Further, lochnericine demonstrated remarkable anti-proliferative and apoptotic features against A549 lung cancer cells. The current investigation powerfully suggests that lochnericine is a potential candidate for lung cancer.

Background: Liver cancer is otherwise known as Hepatic cancer which originated from the liver. Hepatocellular carcinoma (HCC) is the common primary Liver cancer and is one of the emerging problems worldwide. Very few treatments are available to treat HCC because the molecular mechanism and other HCC mechanisms are still unclear. Cyclooxygenase 2 (COX-2), one of the most promising targets for Hepatocellular Carcinoma, is one of the dimeric enzymes which convert Arachidonic acid into Prostaglandin H2 in the step of Prostaglandin biosynthesis. Several natural bioactive compounds are involved in the treatment of various types of cancers. Tangeretin, a natural polymethoxyflavone present in the peel of citrus fruits, acts as an anti-oxidant modulator and anticancerous. Objective: The main objective of this study is to find a suitable inhibitor for Hepatocellular Carcinoma. Methods: Computational approaches like molecular docking and molecular dynamics were performed to identify the potential inhibitor for Hepatocellular Carcinoma. Results: In this study, COX-2 was considered as a potential target for Hepatocellular Carcinoma which was examined with Tangeretin. Conclusion: Tangeretin was screened against C0X-2 which includes Molecular Docking, DFT analysis, ADMET prediction, and Molecular Dynamics simulation. Tangeretin had good docking scores, fulfilled the pharmacological properties through ADMET prediction, and the Protein-Ligand complex had good stability in Molecular Dynamics simulation.

Ebola virus disease (EVD) has been recognized as a major threat for humans and primates. Till now, therapeutic solution is a challenging for the treatment of Ebola virus disease. Therefore, new, novel with suitable effective antiviral drug against EVD is essential. In the present study pharmacophore modeling, 3DQSAR, molecular docking, DFT and molecular dynamic simulations were used to identify the new, novel with suitable effective potential inhibitors against Ebola virus through the computational methods. From the pharmacophore PHASE modeling, the best five hypothesis pharmacophore features such as three hydrogen bond acceptor, one positive ion and one aromatic ring are taken to study the 3D-QSAR structural model. The designed with correlation co-efficient is found to be R2 = 0.92 and the excellent predictive power with correlation co- efficient is found to be Q2 = 0.82. The 3D-QSAR model is used to study the virtual screening against the chemical libraries compounds (NCI, ZINC, Asinex, LifeChemical, ChemBridge, MayBridge, Enamine and specs) to identify the novel scaffolds. The best binding free energy (39.368769 kcal/mol) and the best docking score (12.419Kcal/ mol) for NCI database are obtained from molecular docking and MM-GBSA respectively. The good electronic features of ligands are observed from DFT analysis. Finally, molecular dynamics simulations revealed the stability of ligand protein complexes ranging from 1nm to 1.5nm. We anticipated that, this ligand protein complex could be supportive to improve the potent inhibitor against the Ebola viral treatment.

Microbial fuel cells (MFCs) are a cost-effective and environmentally friendly alternative energy method. MFC technology has gained much interest in recent decades owing to its effectiveness in remediating wastewater and generating bioelectricity. The microbial fuel cell generates energy mainlybecause of oxidation-reduction reactions. In this reaction, electrons were transferred between two reactants. Bioinformatics is expanding across a wide range of microbial fuel cell technology. Electroactive species in the microbial community were evaluated using bioinformatics methodologies in whole genome sequencing, RNA sequencing, transcriptomics, metagenomics, and phylogenetics. Technology advancements in microbial fuel cells primarily produce power from organic and inorganic waste from various sources. Reduced chemical oxygen demand and waste degradation are two added advantages for microbial fuel cells. From plants, bacteria, and algae, microbial fuel cells were developed. Due to the rapid advancement of sequencing techniques, bioinformatics approaches are currently widely used in the technology of microbial fuel cells. In addition, they play an important role in determining the composition of electroactive species in microorganisms. The metabolic pathway is also possible to determine with bioinformatics resources. A computational technique that reveals the nature of the mediators and the substrate was also used to predict the electrochemical properties. Computational strategies were used to tackle significant challenges in experimental procedures, such as optimization and understanding microbiological systems. The main focus of this review is on utilizing bioinformatics techniques to improve microbial fuel cell technology.