Non-steroidal anti-inflammatory drugs are inhibitors of cyclooxygenase-2 (COX-2) that were developed in order to avoid the side effects non-selective COX-1. Thus, present study aims identify new selective chemical entities for COX-2 enzyme via molecular modeling approaches. The best pharmacophore model was used compounds within ZINC database. properties determined and selected with Pearson’s correlation construction quantitative structure–activity relationship (QSAR) models predict...

Models validation in QSAR, pharmacophore, docking and others can ensure the accuracy reliability of future predictions design selection molecules with biological activity. In this study, pyriproxyfen was used as a pivot/template to search database Maybridge Database for potential inhibitors enzymes acetylcholinesterase juvenile hormone well. The initial virtual screening based on 3D shape resulted 2000 Tanimoto index ranging from 0.58 0.88. A new reclassification performed overlapping...

The antioxidant activity of molecules constitutes an important factor for the regulation redox homeostasis and reduction oxidative stress. Cells affected by stress can undergo genetic alteration, causing structural changes promoting onset chronic diseases, such as cancer. We have performed in silico study to evaluate potential two zinc database: ZINC08706191 (Z91) ZINC08992920 (Z20). Molecular docking, quantum chemical calculations (HF/6-31G**) Pearson's correlation been performed. docking...

Aedes aegypti is the main vector of dengue fever transmission, yellow fever, Zika, and chikungunya in tropical subtropical regions it considered to cause health risks millions people world. In this study, we search obtain new molecules with insecticidal potential against Ae. via virtual screening. Pyriproxyfen was chosen as a template compound database Zinc_Natural_Stock (ZNSt) structural similarity using ROCS (rapid overlay chemical structures) EON (electrostatic similarity) software, final...

Adenosine Receptor Type 2A (A2AAR) plays a role in important processes, such as anti-inflammatory ones. In this way, the present work aimed to search for compounds by pharmacophore-based virtual screening. The pharmacokinetic/toxicological profiles of compounds, well robust QSAR, predicted binding modes via molecular docking. Finally, we used dynamics investigate stability interactions from ligand-A2AAR. For A2AAR agonists, UK-432097 and set 20 available BindingDB database were studied....

The essential oil was obtained by hydrodistillation and the identification quantification of components were achieved with use GC-MS analysis. antioxidant activity evaluated method sequestration DPPH. Essential oils used for study cytotoxic front larvae Artemia salina. In evaluation antimicrobial oils, we employed disk-diffusion method. potential larvicide in mosquito third stage development Aedes aegypti to different concentrations evaluated. major compounds found M. piperita linalool...

Reactive oxygen species (ROS) are continuously generated in the normal biological systems, primarily by enzymes as xanthine oxidase (XO). The inappropriate scavenging or inhibition of ROS has been considered to be linked with aging, inflammatory disorders, and chronic diseases. Therefore, many plants their products have investigated natural antioxidants for potential use preventive medicine. leaves bark extracts Curatella americana Linn. were described scientific research anti-inflammatory,...

Aeollanthus suaveolens species popularly known as catinga de mulata belongs to the Lamiaceae family. In Amazon region, it is used in folk medicine for treatment of gastritis, convulsions epileptic origin, stomach pain and diarrhea form tea juice. Essential oils have analgesic, anti-inflammatory, antimicrobial activity. This study evaluated chemical composition A. essential oil, its cytotoxic, antioxidant activity on Artemia salina Leach. The plant was collected Fazendinha district city...

About 132 thousand cases of melanoma (more severe type skin cancer) were registered in 2014 according to the World Health Organization. This cancer significantly affects quality life individuals. Caffeine has shown potential inhibitory effect against epithelial cancer. In this study, it was proposed obtain new caffeine-based molecules with anticancer activity. For this, a training set 21 used for pharmacophore perception procedures. Multiple linear regression analyses propose mono-, bi-,...

When an epidemic started in the Chinese city of Wuhan December 2019, coronavirus was identified as cause. Infection by virus occurs through interaction viral S protein with hosts' angiotensin-converting enzyme 2. By leveraging resources such DrugBank database and bioinformatics techniques, ligands potential activity against SARS-CoV-2 spike were designed this investigation. The FTMap server Molegro software used to determine active site Spike-ACE2 protein's crystal structure. Virtual...

This study investigated the potential of selected compounds as inhibitors SARS-CoV-2 Mpro through pharmacokinetic and toxicological analyses, molecular docking, dynamics simulations. In silico docking simulations revealed promising ligands with favorable binding affinities for Mpro, ranging from −6.2 to −9.5 kcal/mol. Moreover, demonstrated stability protein–ligand complexes over 200 ns, maintaining protein secondary structures. MM-PBSA analysis interactions between negative energy values....

The Protein Kinase Receptor type 2 (RIPK2) plays an important role in the pathogenesis of inflammatory diseases; it signals downstream NOD1 and NOD2 intracellular sensors promotes a productive response. However, excessive signaling has been associated with various diseases, including sarcoidosis arthritis; pharmacological inhibition RIPK2 is affinity strategy that demonstrates increased expression pro-inflammatory secretion activity. In this study, pharmacophoric model based on...

This study aimed to identify potential inhibitors and investigate the mechanism of action on SARS-CoV-2 ACE2 receptors using a molecular modeling theoretical determination biological activity. Hydroxychloroquine was used as pivot structure antimalarial analogues 1,2,4,5 tetraoxanes were for construction evaluation pharmacophoric models. The pharmacophore-based virtual screening performed Molport® database (~7.9 million compounds) obtained 313 structures. Additionally, pharmacokinetic...

Aedes aegypti mosquitoes transmit several human pathogens that cause millions of deaths worldwide, mainly in Latin America. The indiscriminate use insecticides has resulted the development species resistance to some such compounds. Piperidine, a natural alkaloid isolated from Piper nigrum, been used as hit compound due its larvicidal activity against aegypti. In present study, piperidine derivatives were studied through silico methods: pharmacophoric evaluation (PharmaGist), virtual...

Background/Objectives: Steroids have demonstrated selective cytotoxic properties against tumor cells. The pro-gesterone receptor (PR) plays a vital role in the proliferation, cell differentiation, and maintenance of female reproductive tissue, its malfunction can lead to breast cancer. use biocatalytic method by filamentous fungi has sparked interest obtained steroids due advantages process. Methods: Pharmacokinetic toxicological (rat mouse), molecular docking simulation studies, prediction...

The oil obtained from the fruits of Pterodon emarginatus Vog. (OPe) is used orally and topically, in traditional medicine for some purposes, such as acute chronic inflammatory states rheumatoid arthritis.In this work, anti-inflammatory activity OPe was demonstrated based on several animal models presented an silico study 6α,7β-dihydroxy-vouacapan-17β-oic acid (DHVA) majority compound to evaluate interaction compound, with cyclooxygenase-2 (COX-2) 4COX (Mus musculus) 5KIR (Homo sapiens)...

Skin Cancer (SC) is among the most common type of cancers worldwide. The search for SC therapeutics using molecular modeling strategies as well considering natural plant-derived products seems to be a promising strategy. phytochemical Rocaglamide A (Roc-A) and its derivatives rise an interesting set reference compounds due their in vitro cytotoxic activity with cell lines. In view this, we performed hierarchical virtual screening study Roc-A derivatives, aim find new chemical entities...

Aedes aegypti (Linnaeus, 1762; Diptera: Culicidae) is the main vector transmitting viral diseases such as dengue fever, haemorrhagic urban yellow zika and chikungunya. Worldwide, especially in Americas Brazil, many cases of have been reported recent years, which shown significant growth. The control strategy elimination vector, carried out through various education programs, to change human habits, but most usual biological control, together with environmental management chemical control....

A drug design for safer phenylbutazone was been explored by reactivity and docking studies involving single electron transfer mechanism, as well toxicological predictions. Several approaches about its structural properties were performed through quantum chemistry calculations at the B3LYP level of theory, together with 6-31+G(d,p) basis sets. Molecular orbital ionization potential associated to donation capacity. The spin densities contribution showed a preferential hydroxylation...

Prostate cancer is one of the leading causes disease and death on planet. The probable bioactive pose 16-((diisobutylamino)methyl)- -6?-hydroxyvouacapane-7?,17?-lactone (N,N-DHL), a pivot compound with prostatic anti-cancer activity, was investigated via semi-empirical method (PM3) refined base set 6-31+G(d,p) calculated in DFT at B3LYP level theory. This structure used ligand-based virtual screening for five commercial bases using software ROCS EON that selected 2000 per another resulted...

The application of cyanoacetic acid as a catalyst for the Biginelli reaction and an active methylene compound Knoevenagel condensation was evaluated. Using Bronsted catalyst, after synthetic optimization process, it possible to synthesize eight dihydropyrimidinones with good yields (80-99%) using ethanol solvent. It is first time, our knowledge, that use reported in synthesis this class compounds, which have wide bioactive potential. Also, used reagent condensation, through...