X-linked inhibitor of apoptosis protein (XIAP) is a member of inhibitor of apoptosis protein (IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9. Overexpression of the protein decreased the apoptosis process in the cell and resulting development of cancer. Different types of XIAP antagonists are generally used to repair the defective apoptosis process that can eliminate carcinoma from living bodies. The chemically synthesis compounds discovered till now as XIAP inhibitors exhibiting side effects, which is making difficulties during the treatment of chemotherapy. So, the study has design to identifying new natural compounds that are able to induce apoptosis by freeing up caspases and will be low toxic. To identify natural compound, a structure-based pharmacophore model to the protein active site cavity was generated following by virtual screening, molecular docking and molecular dynamics (MD) simulation. Initially, seven hit compounds were retrieved and based on molecular docking approach four compounds has chosen for further evaluation. To confirm stability of the selected drug candidate to the target protein the MD simulation approach were employed, which confirmed stability of the three compounds. Based on the finding, three newly obtained compounds namely Caucasicoside A (ZINC77257307), Polygalaxanthone III (ZINC247950187), and MCULE-9896837409 (ZINC107434573) may serve as lead compounds to fight against the treatment of XIAP related cancer, although further evaluation through wet lab is necessary to measure the efficacy of the compounds.

In this approach, thin spikes (NSs) of ternary nano-formulated mixed CuO/MnO2/Gd2O3 were synthesized by the hydrothermal approach for efficient detection of 3-methoxyphenyl hydrazine (3-MPHyd) chemical from various environmental samples. The NSs were systematically characterized by using XPS, EDS, TEM, FTIR, UV/vis, and XRD. The fabricated NSs onto the glassy carbon electrode (GCE) was successfully applied for the selective and sensitive detection of 3-MPHyd in the phosphate buffer system (PBS), which displayed the highest sensitivity, good selectivity with ultra-trace detection limit, high stability, good reproducibility, and quick response time. The real environmental samples were tested for validation from stand point of the ternary doped nanomaterials for sensing in the practical applications using by electrochemical method.

The BRAF gene is responsible for transferring signals from outside of the cell to inside of the nucleus by converting a protein namely B-Raf through the RAS/MAPK pathway. This pathway contribute to cell division, proliferation, migration, and apoptotic cell death of human and animal. Mutation in this gene may cause the development of several cancers, including lung, skin, colon, and neuroblastoma. Currently, a few available drugs are being used that has developed by targeting the BRAF mutated protein, and due to the toxic side effects, patients suffer a lot during their treatment. Therefore this study aimed to identify potentially lead compounds that can target and block the expression of BRAF and subsequently inhibit the cancer. The hits were generated through the pharmacophore model-based virtual screening, molecular docking, pharmacohore model validation, ADME (absorption, distribution, metabolism, and excretion) analysis molecular dynamics (MD) simulation to find more suitable candidate against the overexpress BRAF gene. The pharmacophore based screening initially identified 14 k possible hits from online database which were further screened by ligand scout advance software to get hit compound. Based on molecular docking score of ZINC70454679 (-10.6 kcal/mol), ZINC253500968 (-9.4 kcal/mol), ZINC106887736 (-8.6 kcal/mol), and ZINC107434492 (-8.1 kcal/mol), pharmacophore feature and toxicity evaluation, we selected four possible lead compounds. The dynamic simulation with Schrodinger Maestro software was used to determine the stability of the potential lead candidates with target protein (PDB ID: 5VAM). The results showed that the newly obtained four compounds were more stable than the control ligand (Pub Chem ID: 90408826). The current results showed that the ZINC70454679, ZINC253500968, ZINC106887736, and ZINC107434492 compounds may be able to work against several cancers through targeting the BRAF overexpressed gene. To develop a novel drug candidate, however the evaluation of the web lab based experimental work are necessary to evaluate the efficiency of the each compound against the BRAF target gene.

Recently, the rate of cancer deaths in less-developed countries such as Bangladesh has significantly increased day by day, making it a major health issue. The most predominant types of cancers among the populations of less-developed countries (especially Bangladesh) are lung, throat, colon, gastric, ovarian, breast, and skin cancers. The mortality rate is increasing for both males and females. The main common factors are smoking, use of tobacco leaves, bacterial or viral infection, hereditary disorders, food adulterations, and environmental factors, which are highly responsible for the development of carcinoma in the young to adult population in this region. Raising consciousness among people regarding early diagnosis, decreasing the use of chemicals such as formalin for food preservation, and reducing environmental pollution such as arsenic as well as air pollution might help to reduce the number of deaths. Education and public campaigns can also reduce the intensity of cancer occurrence. Breast, esophagus, and cervical cancer are common diseases in less-developed countries such as Bangladesh.

In this approach, Hepatocellular carcinoma (HCC) is originated from hepatocytes cell, which can spread several parts in the body. It increases the death rate of cancer patients and more common in men rather than female. Patients having large tumor are growing through expensive treatment such as chemotherapy, radiotherapy and surgery. Nano medicine such as nano-dimensional particles as well as quantum dots might be an alternative treatment with greater efficiency in cancer biology field. Modification of surface and chemical properties of cadmium groups quantum dots can easily penetrate into the cancer cell without harming normal tissues. Here, Cadmium-Selenium Quantum Dot nanomaterials (CdSe QDs) have been prepared in solution phase with 0.1 M concentration, which was potentially applied for the destroying of HepG2 cancer cell with 24 hour and 36 hour of incubation. Due to their size, surface properties, lower cost, QDs can easily attached to the cell and able to damage the cells more rapidly in vitro process. For cell death, gene expression and morphological changing analysis were completed MTT, Flow Cytometry, qRT-PCR assay. Finally, the cell deaths were observed by cell shrinkage, rupture of membrane and expression of apoptotic gene (Bcl2, Beta catenin, Bax) were positive comparing untreated HepG2 cell line.

Pancreatic cancer is a very deadly disease with a 5-year survival rate, making it one of the leading causes of cancer-related deaths globally. Focal adhesion kinase 1 (FAK1) is a ubiquitously expressed protein in pancreatic cancer. FAK, a tyrosine kinase that is overexpressed in cancer cells, is crucial for the development of tumors into malignant phenotypes. FAK functions in response to extracellular signals by triggering transmembrane receptor signaling, which enhances focal adhesion turnover, cell adhesion, cell migration, and gene expression. The ligand-based drug design approach was used to identify potential compounds against the target protein, which included molecular docking: ADME (absorption, distribution, metabolism, and excretion), toxicity, molecular dynamics (MD) simulation, and molecular mechanics generalized born surface area (MM-GBSA). Following the retrieval of twenty hits, four compounds were selected for further evaluation based on a molecular docking approach. Three newly discovered compounds, including PubChem CID24601203, CID1893370, and CID16355541, with binding scores of −10.4, −10.1, and −9.7 kcal/mol, respectively, may serve as lead compounds for the treatment of pancreatic cancer associated with FAK1. The ADME (absorption, distribution, metabolism, and excretion) and toxicity analyses demonstrated that the compounds were effective and nontoxic. However, further wet laboratory investigations are required to evaluate the activity of the drugs against the cancer.

The mortality of cancer patients with neuroblastoma is increasing due to the limited availability of specific treatment options. Few drug candidates for combating neuroblastoma have been developed, and identifying novel therapeutic candidates against the disease is an urgent issue. It has been found that muc-N protein is amplified in one-third of human neuroblastomas and expressed as an attractive drug target against the disease. The myc-N protein interferes with the bromodomain and extraterminal (BET) family proteins. Pharmacologically inhibition of the protein potently depletes MYCN in neuroblastoma cells. BET inhibitors target MYCN transcription and show therapeutic efficacy against neuroblastoma. Therefore, the study aimed to identify potential inhibitors against the BET family protein, specifically Brd4 (brodamine-containing protein 4), to hinder the activity of neuroblastoma cells. To identify effective molecular candidates against the disease, a structure-based pharmacophore model was created for the binding site of the Brd4 protein. The pharmacophore model generated from the protein Brd4 was validated to screen potential natural active compounds. The compounds identified through the pharmacophore-model-based virtual-screening process were further screened through molecular docking, ADME (absorption, distribution, metabolism, and excretion), toxicity, and molecular dynamics (MD) simulation approach. The pharmacophore-model-based screening process initially identified 136 compounds, further evaluated based on molecular docking, ADME analysis, and toxicity approaches, identifying four compounds with good binding affinity and lower side effects. The stability of the selected compounds was also confirmed by dynamic simulation and molecular mechanics with generalized Born and surface area solvation (MM-GBSA) methods. Finally, the study identified four natural lead compounds, ZINC2509501, ZINC2566088, ZINC1615112, and ZINC4104882, that will potentially inhibit the activity of the desired protein and help to fight against neuroblastoma and related diseases. However, further evaluations through in vitro and in vivo assays are suggested to identify their efficacy against the desired protein and disease.

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