Multiple diseases are treated with carbohydrate-based medicinal products worldwide. Direct regioselective acylation of methyl α-D-mannopyranoside (MDMP) derivatives 2-6 afforded from the 6-O-butyryl derivative. This isolated 6-O-derivative was converted to 2,3,4-tri-O-acyl derivatives, and resulting compounds were analyzed using FTIR, 1H-NMR, 13C-NMR, elemental analysis. The acylated showed moderate good antimicrobial activity. Cytotoxicity assessment indicated that compound 2 had lowest...

The development of multi-resistant strains plasmodium parasite has become a global problem, therefore, the discovery new antimalarial agents is only available solution. In order to improve and propose compounds with activity, three-dimensional quantitative structure-activity relationship (3D-QSAR) molecular docking studies were carried on aurone analogues acting as Qo site inhibitors in cytochrome b. 3D-QSAR model was established this study based Comparative Molecular Field Analysis (CoMFA)...

Cedrus atlantica (Endl.) Manetti ex Carriere is an endemic tree possessing valuable health benefits which has been widely used since time immemorial in international traditional pharmacopoeia. The aim of this exploratory investigation to determine the volatile compounds C. essential oils (CAEOs) and examine their vitro antimicrobial, antioxidant, anti-inflammatory, dermatoprotective properties. In silico simulations, including molecular docking pharmacokinetics absorption, distribution,...

Carbohydrate analogs are an important, well-established class of clinically useful medicinal agents that exhibit potent antimicrobial activity. Thus, we explored the various therapeutic potential methyl α-D-mannopyranoside (MαDM) analogs, including their ability to synthesize and assess antibacterial, antifungal, anticancer properties; additionally, molecular docking, dynamics simulation, ADMET analysis were performed. The structure synthesized MαDM was ascertained by spectroscopic...

Malaria persists as the most infectious vector-borne disease in world.

The heterocycle compounds, with their diverse functionalities, are particularly effective in inhibiting Janus kinases (JAKs). Therefore, it is crucial to identify the correlation between complex structures and biological activities for development of new drugs treatment rheumatoid arthritis (RA) cancer. In this study, a set 28 heterocyclic compounds selective JAK1 JAK3 was employed construct quantitative structure-activity relationship (QSAR) models using multiple linear regression (MLR)....

This work describes the synthesis, characterization, and in vitro silico evaluation of biological activity new functionalized isoxazole derivatives. The structures all compounds were analyzed by IR NMR spectroscopy. 4c 4f further confirmed single crystal X-ray their compositions unambiguously determined mass spectrometry (MS). antibacterial effect isoxazoles was assessed against Escherichia coli, Bacillus subtilis, Staphylococcusaureus bacterial strains. Isoxazole 4a showed significant E....

Resistance to folate antagonists is caused by mutations in the dihydrofolate reductase (DHFR) genes. These affect amino acids at positions 51, 59, 108 and 164 of DHFR, which appear play a major role malaria treatment failure. Therefore, design new drugs able overcome problem antifolate drug resistance should receive urgent attention. In this study, three-dimensional quantitative structure-activity relationship (3 D-QSAR) molecular docking studies have been performed on antimalarial...

Rheumatoid arthritis is a common chronic disabling inflammatory disease that characterized by inflammation of the synovial membrane and leads to discomfort. In current study, twenty-seven 1,6-disubstituted 1H-pyrazolo[3,4-d]pyrimidines were tested as potential selective inhibitors tyrosine-protein kinase JAK3 using number molecular modeling methods. The activity screened derivatives was statistically quantified multiple linear regression artificial neural networks. To assess quality,...

Plasmodium falciparum dihydrofolate reductase (pf-DHFR) is one of the several targets in treatment malaria. Double and quadruple mutations at residues 51, 59, 108, 164 pf-DHFR have been linked to antifolate resistance. Several efforts are underway overcome this drug resistance produce potential inhibitors. In regard, quantitative structure-activity relationship (QSAR) docking studies were performed for previously reported 4-anilinoquinoline 1,3,5-triazines based molecular hybrids. The...

The scientific community has been faced with a major challenge in the fight against SARS-CoV-2 virus responsible for COVID-19 pandemic, due to lack of targeted antiviral drugs. To address this issue, we used an silico approach screen 23 natural compounds from terpenoid class their ability target key therapeutic proteins. results revealed that several showed promising interactions proteins, specifically main protease and spike receptor binding domain. molecular docking analysis importance...

Modeling studies using 3D-QSAR and molecular docking methods were performed on a set of 34 hybrids 4-aminoquinoline derivatives previously studied as effective antimalarial agents wild type quadruple mutant Plasmodium falciparum dihydrofolate reductase (DHFR). So, the famous mathematical method multiple linear regression (MLR) was explored to build QSAR model. The DFT-B3LYP with basis 6-31G used calculate quantum chemical descriptors, chosen represent electronic descriptors structures. On...

Rheumatoid arthritis is a prevalent and debilitating chronic disease worldwide. Targeting Janus kinase 3 (JAK3) has emerged as crucial molecular strategy to treat this condition. In study, we employed comprehensive theoretical approach that included 3D-QSAR, covalent docking, ADMET, dynamics propose optimize new anti-JAK3 compounds. We investigated series of 28 1H-pyrazolo[3.4-d]pyrimidin-4-amino inhibitors developed highly accurate 3D-QSAR model using comparative similarity index analysis...

The development of L858R/T790M/C797S mutations in EGFR is one the main reasons for emergence resistance after third-generation treatment non-small cell lung cancer (NSCLC). Therefore, 4th generation drugs needs urgent attention. To overcome resistance, silico drug discovery and Design approaches were employed on a library 29 novel 9-heterocyclyl substituted 9H-purines derivatives with EGFRL858R/T790M/C797S inhibition anticancer activity against NSCLC. COMSIA/EHA model (Q2 = 0.584, R2 0.816,...

In this study, we used phenylpyrimidine derivatives with known biological activity against JAK3, a critical tyrosine kinase enzyme involved in signaling pathways, to find similar compounds as potential treatments for rheumatoid arthritis. These inhibitors inhibited JAK3 by forming covalent bond the Cys909 residue, which resulted strong inhibitory effect. Phenylpyrimidine is considered promising therapeutic target. For pharmacophore modeling, 39 high pIC50 (Exp) values were chosen. The best...

Inhibition of Janus kinase 3 (JAK3), a member the JAK family tyrosine kinases, remains an essential area research for developing treatments autoimmune diseases, particularly cancer and rheumatoid arthritis. The recent discovery new JAK3 protein, PDB ID: 4Z16, offers exciting possibilities inhibitors capable forming covalent bond with Cys909 residue, thereby contributing to inhibition. A powerful prediction model was constructed validated using Monte Carlo methods, employing various internal...

This study presents a robust and integrated methodology that harnesses range of computational techniques to facilitate the design prediction new inhibitors targeting JAK3/STAT pathway. encompasses several strategies, including QSAR analysis, pharmacophore modeling, ADMET prediction, covalent docking, molecular dynamics (MD) simulations, calculation binding free energies (MM/GBSA). An efficacious model was meticulously crafted through employment multiple linear regression (MLR). The initial...

Mutations in the p53 gene are common and occur over 50% of all cancers, as it is involved DNA damage repair, cell cycle regulation apoptosis. Moreover, mutated 70% colon cancers. Therefore, development drugs to combat this mutation requires urgent attention. With mind, silico drug design approaches were applied on quinoline derivatives with anticancer activity. In 3D-QSAR study, steric, electrostatic, hydrophobic H-bond acceptor fields (SEHA) play an important role prediction new cancer...

A quantitative structure-activity relationship (QSAR) investigation was performed towards 41 hybrids of 4-anilinoquinoline-triazines as potential antimalarial agents. The study carried out using descendant multiple linear regression analyses (MLR), and artificial neural networks (ANN). Quantum chemical descriptors were calculated DFT-B3LYP method, with the basis set 6-31G. values obtained for correlation coefficient 0.87 0.92 by MLR ANN, respectively, show a good predictive quality...

<p>A quantitative structure-activity relationship (QSAR) investigation was performed towards 41 hybrids of 4-anilinoquinoline-triazines as potential antimalarial agents. The study carried out using descendant multiple linear regression analyses (MLR), and artificial neural networks (ANN). Quantum chemical descriptors were calculated DFT-B3LYP method, with the basis set 6-31G. values obtained for correlation coefficient 0.87 0.92 by MLR ANN, respectively, show a good predictive quality...

A quantitative structure-activity relationship (QSAR) was carried out to analyze inhibitory activity of 35 compounds, new polyamine-sensitive inhibitors the NMDA receptor, using multiple linear regression (MLR), artificial neural networks (NN), and molecular descriptors were calculated DFT method. This study shows that compounds' correlates reasonably well with six selected by MLR The correlation coefficients after NN, R =0.878 =0.978 respectively, are relatively kind evaluate proposed...