Biotechnology

DOI: 10.2174/2666796701999200915144255 Abstract: Coronavirus disease-2019 (COVID-19), caused by SARS-CoV-2, started in Wuhan, China in December 2019 and became a global pandemic. According to WHO, more than fourteen million cases were reported and thousands of casualties worldwide (until July 18, 2020). Most of the COVID-19 patients have symptoms such as fever, tiredness, and dry cough. Some people may also experience body aches, nasal congestion, a runny nose, and diarrhea. So far, doctors have been using treatment to relieve symptoms and give patients' immune systems time to regain control of this virus. Many studies have highlighted the important role of cytokine cascades in the death rate in COVID-19 patients. Therefore, inhibition of this phenomenon has become a very important target in the clinical management of this disease. With this idea, in this mini-review, we will focus on the potential role of cannabinoids in the suppression of cytokines cascades in patients with CO...

Three-dimensional quantitative structure–activity relationship (3D-QSAR) and docking methods were performed to study 47 tubulin inhibitors, isatin derivatives with anticancer activity against human monocyte-like histiocytic lymphoma human U937 cells. The established 3D-QSAR model from Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Index Analysis (CoMSIA) approaches show a significant statistical quality and a satisfying predictive ability, with high correlation coefficient value (R2=0.936, R2=0.970) and cross-validation coefficient value (Q2=0.821, Q2=0.884) of CoMFA and CoMSIA, respectively. The predictive ability of the CoMFA (R2 test=0.607) and CoMSIA (R2 test=0.650) model was confirmed by a test set. The CoMFA, CoMSIA contour maps and docking analyses indicate that the substituent R1 should be oxygen which better than azotes to forms a more potent inhibitor against tubulin enzyme and R2, R3, R4 and R5 substituents should be higher electronegative but R6 should be a bulky aromatic group like a methylnaphthol monosubstituted or disubstitued by OCH3. The interaction information between target and ligand was presented such the useful theoretical references for analyzing to understand the action mechanism, designing new more potent inhibitors and optimizing their activities prior to synthesis.

The disease caused by the coronavirus is called COVID-19. The degree of infection varies from one person to another. According to the data collected to date, people with asthma and obesity are over-represented among adults hospitalized for COVID-19. The reason is very simple: COVID-19 is a disease that particularly attacks the respiratory system, including the lungs. This pandemic has led us to return to plants. Modern medicine has found its success thanks to traditional medicine, the effectiveness of which comes from medicinal plants. Currently, in China, many people believe in the miraculous power of plants, boosting their immunity to protect against asthma. Therefore, this work aimed to study components of natural origin that have an anti-asthma effect that can be considered as the panacea against Covid-19, by using the most important method, which is molecular docking. In this research, we performed a molecular docking study on molecules naturally occurring molecules based on th...

The compounds basedindole-2-carboxylate and derivatives are known for their interesting biological properties such as antiviral and anticancer activities and they have been prepared and extensively studied. In this work we attempt to establish a quantitative structure-activity relationship for cytotoxicity by studying a series of 22 substitutedindole-2-carboxylate and derivatives. We accordingly propose a quantitative model, and we try to interpret the activity of the compounds relying on the multivariate statistical analyses. PCA was served to describe data ; The MLR has served to select the descriptors used as the input parameters the ANN. This method MRA have served also to predict activities, but when compared with the results given by the ANN, were alized that the predictions fulfilled by this latter were more effective. The DFT-B3LYP method, with the basis set 6-31G (d), is employed to calculate some quantum chemical descriptors of the 22 substituted indole-2-carboxylate using...

The first step in the perception of an odor is the activation of one or more olfactory receptors (ORs) following binding of the odorant molecule to the OR. The compounds (4Z)-hex-4-en-1-ol and 2-methylbutyl 2-methylbutanoate are two important odorants molecules known as food flavor. In this research, we investigate the potential targets for this two molecules and try to interpret the type of binding with different ORs models and their relationship with the retention/release property. We used the SWISS-MODEL modelling server to predict the three-dimensional (3D) structure of the ORs. We then used the Autodock vina and Autodock tools to predict the binding site and binding energy for the ligands to these receptors. The results indicate that the molecule (4Z)-hex-4-en-1-ol has given more hydrogen bonds with the majority of these receptors and the 2-methylbutyl 2-methylbutanoate molecule mainly has given Pi bonds interaction type.

The In this work we attempt to establish a quantitative structure-activity relationship (QSAR) for Insecticide activity against spodoptera litura., by studying a series of 14 substituted Octahydroquinazolinone and derivatives. Density functional theory calculations (DFT) have been carried out in order to get insights into the structure and property information for this series of molecules. Descriptors such as total energy, Gap energy, HOMO and LUMO energies, dipole moment (μ), electronegativity (χ), global hardness (η), softness (σ), electrophilicity index, partition coefficient, repulsion energy, ovality, log P, boiling point, cluster count and Molecular weight. Provide vital information about the insecticide activity of substituted Octahydroquinazolinone. We accordingly propose a quantitative model based on such calculated parameters to predict the Insect mortality (S. litura) by contact and feeding methods, the % Mortality and the % growth inhibition index against Spodoptera litu...

A series of Imidazo-propenones were evaluated for their cytotoxic effects against human cancer cell lines A549 (lung adenocarcinoma epithelial cell line). Quantitative Structure-Activity Relationship (QSAR) has been investigated in a series of 23 imidazothiazole-prop-2-en-1-one derivatives to correlate the activities and structures, using DFT and 2D-QSAR. The compounds were obtained by molecular descriptors encoding a small part of the whole chemical information of the molecule. The principal component analysis PCA; linear (Multiple linear regressions (MLR)); nonlinear (artificial neural network); and the regression partial least squares (PLS) models were used to relate the structural features to their reported activities. The ANN model was tested by leave-one-out-cross-validation reliably and unbiasedly estimates prediction errors, also to assess the significance of the model and to predict biological activities of other novel compounds. In this work, the results obtained indicate ...

Studies and scientific research indicate that the platelet-activating factor (PAF) is a major pro-inflammatory mediator in the initiation and development of cancer. There is also evidence confirming that PAF is an integral part of suppressing the immune system and promoting the appearance of a malignant tumor. For this reason, it is useful to analyze the molecular docking data of eleven flavonoids derivatives isolated from the active leaf extracted from chromolaena odorata with their anti-PAF activity. As a result, it is evident that the natural product of flavonoids may have a positive effect in the development of both therapeutic and preventive agents for platelet activating factor (PAF) antagonist and suggests potential guidelines for the design of PAF inhibitors. Based on the docking score analysis, drug likeness study, and ADMET prediction. We found that six compounds respect all drug-likeness rules and can be used as a potent molecule for inhibition of platelet activating fact...

Heterocyclic molecules manelly indoles derivatives have displayed a large diversity of biological activity profiles and many studies have focused mainly their therapeutic effect. It is noticed that the biological activity solidly depends on the kind and the location of the substituents in their molecules. The Multidimensional quantitative structure-activity/property relationship (Multidimensional-QSAR/QSPR) method is used on this study, to study a series of 22 indole-pyrimidine. We have developed three-dimensional quantitative structure antifungal activity relationships for this series, using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Index Analysis (CoMSIA) methods.  The results show a significant statistical quality and a satisfying predictive ability, with high correlation coefficient value (R 2 = 0.9 2 2 and R 2 =0. 8 76 for CoMFA and CoMSIA respectively). To validate the predictive power of the resulting models, external validation multipl...

Heterocyclic compounds based on Imidazole are very studied today because they are promising for pharmaceuticals applications and synthetic chemistry. Thus, the synthesis, characterization, and optical properties of four different Schiff bases ligands based on imidazole named L1-L4 has been reported by many authors. These compounds have been very studied especially their antifungal properties on an important fungal specie pathogenic for humans (Candida albicans). In this study, firstly the DFT quantum chemical calculations were performed on 4 structures based on Imidazole (L1, L2, L3 and L4) to determine their structural and electronic properties and to understand the correlation that exists between structure and their properties. In the second part, the molecular docking was carried out on the most and less active compounds (L1 and L4) with their targeted proteins to explain the origin of these in silico antioxidant properties and to examine the probable binding mode of the studied ...