A Study on Natural Control against Nematodes and Whiteflies with Marigold, Known as an Antagonist Plant.

The importance of finding natural solutions for the protection of our health in the fight against pests in agriculture is increasing day by day. In this study, the interaction of the active ingredients in marigolds as the great importance as a garden flower, with nematode and whitefly receptors as ligands in the fight against them, have been investigated by chemical calculation method. The inhibition effect of ligands (alpha-Terthienyl, Quercetagetin in marigold) on nematode and whitefly receptors in this plant was determined by comparing the binding energy values with reference drug active ingredients (imidacloprid, Perhexiline).This calculation method, the accuracy determined by different studies, is very important in terms of determining the most active substance in a short time, preventing time and substance loss, and will guide the experimental studies and applications to be made in this field.

An Investigation into the Usage of Monosaccharides with GLUT1 and GLUT3 as Prognostic Indicators for Cancer.

The monosaccharides, glucose, fructose and galactose, are the most common and simplest forms of carbohydrates. The aim of this study was to determine the uptake of glucose as a potential therapeutic target agent for cancer treatment. The stability and transportation calculations of the monosaccharides were carried out in the blood phase by using the density functional theory and docking. The reactivity of monosaccharides, disaccharides and their transportation with GLUT1 and GLUT3 as prognostic indicators for cancer were investigated. The theoretical results of this study were supported by those reported in the literature and used in the prediction of the mechanisms of monosaccharides and the interpretation of their reactivities.

Aminopyrazole-substituted metallophthalocyanines: Preparation, aggregation behavior, and investigation of metabolic enzymes inhibition properties.

The synthesis, characterization, aggregation behavior, theoretical studies, and investigation of antimicrobial, antidiabetic, and anticholinergic properties of 4-(2-(5-amino-4-(4-bromophenyl)-3-methyl-1H-pyrazol-1-yl)ethoxy)phthalonitrile (2) and its soluble aminopyrazole-substituted peripheral metallo (Mn, Co, and Ni)-phthalocyanine complexes (3-5) are reported for the first time. The synthesized compounds and phthalocyanine complexes were characterized spectroscopically. The new phthalonitrile derivative (2) and its peripheral metallophthalocyanine complexes (3-5) were found to be effective inhibitors of α-glycosidase, acetylcholinesterase (AChE), human carbonic anhydrase I and II isoforms (hCA I and II), and butyrylcholinesterase (BChE) with Ki values in the range of 1.55 ± 0.47 to 10.85 ± 3.43 nM for α-glycosidase, 8.44 ± 0.32 to 21.31 ± 7.91 nM for hCA I, 11.73 ± 2.82 to 31.03 ± 4.81 nM for hCA II, 101.62 ± 26.58 to 326.54 ± 89.67 nM for AChE, and 68.68 ± 11.15 to 109.53 ± 19.55 nM for BChE. This is the first study of peripherally substituted phthalocyanines containing an aminopyrazole group as potential carbonic anhydrase enzyme inhibitor. Also, the antimicrobial activities of the synthesized compounds were evaluated against six microorganisms (four bacteria and two Candida species) using the broth microdilution method. The gram-positive bacteria were detected to be more sensitive than gram-negative bacteria and yeasts in the synthesized compounds.

The inhibition effect of garlic-derived compounds on human immunodeficiency virus type 1 and saquinavir.

Garlic has been used as a traditional medicine to treat various diseases. Garlic reduces the risk of some diseases. This protective effect is due to the organosulfur compounds of garlic. The aim of this study was to investigate the inhibition effects of garlic-derived compounds on human immunodeficiency virus type 1 (HIV-1) and as the most important anti-HIV-1 medicine. The activation of saquinavir is believed to be the principal mechanism behind the protective effects of HIV-1. Our theoretical calculations are performed for blood phase by using the density functional theory for the main compounds of garlic. The chemical activity and solubility of ajoene and the mainly derived compounds of garlic as theoretical calculations are important for the medical research comparing with the other compounds of the garlic. The theoretical calculations have helped us to determine which active ingredient of the garlic having inhibition effects on HIV-1 and saquinavir.

Purification of glutathione S-transferase enzyme from quail liver tissue and inhibition effects of (3aR,4S,7R,7aS)-2-(4-((E)-3-(aryl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione derivatives on the enzyme activity.

The use of quail meat and eggs has made this animal important in recent years, with its low cost and high yields. Glutathione S-transferases (GST, E.C.2.5.1.18) are an important enzyme family, which play a critical role in detoxification system. In our study, GST was purified from quail liver tissue with 47.88-fold purification and 12.33% recovery by glutathione agarose affinity chromatography. The purity of enzyme was checked by SDS-PAGE method and showed a single band. In addition, inhibition effects of (3aR,4S,7R,7aS)-2-(4-((E)-3-(aryl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7methanoisoindole-1,3(2H)-dion derivatives (1a-g) were investigated on the enzyme activity. The inhibition parameters (IC50 and Ki values) were calculated for these compounds. IC50 values of these derivatives (1a-e) were found as 23.00, 15.75, 115.50, 10.00, and 28.75 µM, respectively. Ki values of these derivatives (1a-e) were calculated in the range of 3.04 ± 0.50 to 131.50 ± 32.50 µM. However, for f and g compounds, the inhibition effects on the enzyme were not found.

An investigation into the usage of black cumin derivatives against cancer and COVID-19 as the nature medicine.

Black cumin has been used as a spice and food preservative for years. Thymol, thymoquinone, thymohydroquinone and dihydrothymoquinone are the most important natural agents in black cumin. In order to determine the most active compound in black cumin the theoretical calculations have been carried out in different phases by using the density functional theory (DFT). The inhibition effect of black cumin derivatives on Histone deacetylase 2 (HDAC2) has been determined and supported the experimental studies without losing time and matter. The chemical activity, stability and solubility of the active substances in black cumin have been theoretically calculated. The chemical active compounds had been investigated in the black seeds when extracted with water. Their stability and polarity in blood and water are important parameters. HDAC2- dihydrothymoquinone interaction has been investigated. It has been determined that the active substances found in black cumin are very effective in protecting ACE2 against COVID-19 and by comparing the docking results of important receptors and selected ligands on COVID-19.Communicated by Ramaswamy H. Sarma.

Therapeutic effect of some natural active compounds for breast cancer.

The extracts obtained from plants have been used in the treatment of many diseases since the earliest times. Today, it is of great importance to investigate the effects of the active molecules in these plant extracts at the molecular level together with the analysis. The effect of certain active compounds found in some plants, widely used as medicinal plants, on breast cancer has been investigated using docking. As a result of the docking scores obtained, it can be understood that the active molecules used in this study can be quite effective in controlling breast cancer. Promyelocytic leukemia is an important checkpoint from the literature for breast cancer and the docking energy values of Thymoquinone, Piperine and Carvacrol, as the active molecules in the control of this pathway. This study is very important when evaluated in terms of directing experimental studies by determining the most suitable active substances by comparing the activities of molecules in a short time.

The curative effect of some natural active compounds for liver cancer.

Cancer is a disease that has become widespread recently and has been studied extensively. It is of great importance to find an active and effective treatment quickly due to the emergence of the disease and its spread to many tissues in the organism by metastasis. In this study, it is aimed to detect active and active substances that are highly effective on cancer cells in a short time by using docking scores, the accuracy of which has been proven by many studies. Today, many medicinal plants are being studied for therapeutic purposes. In this study, the activities of the prominent active substances in these medicinal plants were compared with the docking scores and the molecules with the highest inhibition effect on liver cancer receptors were determined. The data obtained in this study are of great importance in terms of guiding experimental studies by detecting active substances effective on liver cancer by preventing time and material loss. Considering the results obtained from this study, it can be concluded that Cucurbitacin I and Cucurbitacin E, Thymol, Piperine, and Carvacrol are very effective for the inhibition of liver cancer cell receptors.

The effective natural compounds for inhibiting Cervical cancer.

The secondary compounds found in plants are of great importance in the treatment of many diseases in medicine and pharmacy. Some of these compounds have been reported to exhibit anticarcinogenic effects by inhibiting the growth and metastatic potential of cancer cells. Consumption of the required amount of vegetables and fruits appears to have a protective effect of these secondary compounds on cancer, since most of these drugs are synthesized from natural or natural origin compounds. Secondary compounds in medicinal plants have been found to have an antiproliferative effect by increasing the expression of p53 in cervical cancer cells and decreasing the expression of cyclin D1, one of the cell proliferation markers. The most important step in the fight against cancer is the development of drugs that are selectively targeted against tumor cells and targeting cancer cells to reduce damage to normal cells and prevent the growth and spread of cancer cells. Molecular insertion test is an effective tool for evaluating the bioactivity of possible molecules. In this study, the effect of natural compounds in some medicinal plants in inhibiting cervical cancer, the points where they are effective using docking has been investigated.

The inhibition effect of natural food supplement active ingredients on TP63 carcinoma cell.

In pancreatic cancer, the activities of inhibitory agents were investigated using docking, since the inhibition of TP63, which plays an important role in the spread of cancer with metastasis, in preventing the proliferation and proliferation of this type of cancer. It has been shown that the active ingredients in some plants used as traditional medicines have an inhibitory effect on this cancer type in preventing growth, reproduction and spread. These computational results guide experimental studies, preventing time and item loss; It is an important study in terms of choosing and using the right active substances.

The investigation of the healing effect of active ingredients in traditional medicinal plants on lung cancer.

The healing effect of herbal active compounds on lung cancer has been recently investigated. Lung cancer is one of the leading types of cancer. The causes and prevention of lung cancer diagnosis have an important role as the inhibition of proteins in the initial treatment of the disease. The docking score was used to investigate the effect of some active compounds in traditional medicinal plants. The use of widespread medicinal plants and determination of active substances reveal the importance of docking studies in choosing the right active substance in a short time. The inhibition of essentially active compounds on lung cancer has been an important condition as the traditional medicinal plants that are rich in active substance and direct the experimental studies. In this study, the effects of the active ingredients in traditional food supplements used in many countries on the lung cancer were calculated based on the drugs used as standard. It will be hope that these active substances with high healing effects will be tested in the clinical field and turned into drugs.

An investigation of the olive phenols activity as a natural medicine.

The natural antioxidants of olive oil have phenolic structure and their activities are related to the formation of stable derivatives. In this study, the single components of the phenolic fraction of olive oil (1,4-hydroquinone, Semiquinone and 1,4-benzoquinone) have been studied as theoretical by using DFT (Density functional Theory). The behaviors of phenolic compounds of olive against to the alkyl peroxy radicals were investigated. Our data show that 1,4-benzoquinone is the best electron transfer agent in primary metabolic processes to human life. The frontier orbital gap, namely HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) gap is the smallest for 1,4-benzoquinone. Hence, it is more stable than the others in blood. The natural phenolic compound's mechanism of many plants can be explained by using DFT method without consuming time and money. In this study, we have indicated the behaviors of natural antioxidants of olive oil's single components phenolic structure in blood phase.