18 research outputs found
Electrochemical Determination of Acebutolol on the Electrochemically Pretreated Screen Printed Carbon Electrode
No full textGreen catalyst Cu(II)-enzyme-mediated eco-friendly synthesis of 2-pyrimidinamines as potential larvicides against Culex quinquefasciatus mosquito and toxicity investigation against non-target aquatic species
No full textVirtual screening and library enumeration of new hydroxycinnamates based antioxidant compounds: A complete framework
No full textDesigning of molecules for drugs is important topic from many decades. The search of new drugs is very hard, and it is expensive process. Computer assisted framework can provide the fastest way to design and screen drug-like compounds. In present work, a multidimensional approach is introduced for the designing and screening of antioxidant compounds. Antioxidants play a crucial role in ensuring that the body's oxidizing and reducing species are kept in the proper balance, minimizing oxidative stress. Machine learning models are used to predict antioxidant activity. Three hydroxycinnamates are selected as standard antioxidants. Similar compounds are searched from ChEMBL database using chemical structural similarity method. The libraries of new compounds are generated using evolutionary method. New compounds are also designed using automatic decomposition and construction building blocks. The antioxidant activity of all designed and searched compounds is predicted using machine learning models. The chemical space of searched and generated compounds is envisioned using t-distributed stochastic neighbor embedding (t-SNE) method. Best compounds are shortlisted, and their synthetic accessibility is predicted to further facilitate the experimental chemists. The chemical similarity between standard and selected compounds is also studied using fingerprints and heatmap
Antagonistic activity of Trichoderma harzianum and Trichoderma viride strains against some fusarial pathogens causing stalk rot disease of maize, in vitro
No full textSuperNatural inhibitors to reverse multidrug resistance emerged by ABCB1 transporter: Database mining, lipid-mediated molecular dynamics, and pharmacokinetics study
No full textCopyright: © 2023 Ibrahim et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. cc-byAn effective approach to reverse multidrug resistance (MDR) is P-glycoprotein (P-gp, ABCB1) transport inhibition. To identify such molecular regulators, the SuperNatural II database, which comprises > 326,000 compounds, was virtually screened for ABCB1 transporter inhibitors. The Lipinski rule was utilized to initially screen the SuperNatural II database, identifying 128,126 compounds. Those natural compounds were docked against the ABCB1 transporter, and those with docking scores less than zosuquidar (ZQU) inhibitor were subjected to molecular dynamics (MD) simulations. Based on MM-GBA binding energy (ΔGbinding) estimations, UMHSN00009999 and UMHSN00097206 demonstrated ΔGbinding values of –68.3 and –64.1 kcal/mol, respectively, compared to ZQU with a ΔGbinding value of –49.8 kcal/mol. For an investigation of stability, structural and energetic analyses for UMHSN00009999- and UMHSN00097206-ABCB1 complexes were performed and proved the high steadiness of these complexes throughout 100 ns MD simulations. Pharmacokinetic properties of the identified compounds were also predicted. To mimic the physiological conditions, MD simulations in POPC membrane surroundings were applied to the UMHSN00009999- and UMHSN00097206-ABCB1 complexes. These results demonstrated that UMHSN00009999 and UMHSN00097206 are promising ABCB1 inhibitors for reversing MDR in cancer and warrant additional in-vitro/in-vivo studies
Beryllium oxide (Be12O12) as a nanocarrier for cisplatin anticancer drug and some of its analogs: A DFT investigation
No full textThe potential of beryllium oxide (Be12O12) nanocarrier to adsorb Cisplatin (cisPtCl2) anticancer drug and some of its analogs (cisPtBr2 and cisPtI2) was comparatively investigated by means of DFT calculations. In the quest for a favorable adsorption process, the interactions within cisPtX2∙∙∙Be12O12 complexes were studied via various orientations. In terms of energy outcomes, significant interaction (Eint) and adsorption (Eads) energies were obtained with values elevated to –44.23 and –24.60 kcal/mol, respectively, for cisPtCl2∙∙∙Be12O12 complex within configuration A. In particular, the optimized cisPtCl2∙∙∙Be12O12 complexes showed more substantial values than other counterparts. From SAPT analysis, electrostatic forces dominated the instances of adsorption with Eelst up to the value of –71.92 kcal/mol for cisPtCl2∙∙∙Be12O12 complex within configuration A. FMOs illustrated the occurrence of the cisPtX2∙∙∙Be12O12 adsorption process through the redistribution of molecular orbitals of Be12O12 after the cisPtX2 adsorption. Further, changes in EHOMO, ELUMO, and the related parameters of Be12O12 were observed subsequent to the cisPtX2 adsorption. Following the adsorption of cisPtX2 over Be12O12, diminution in η and enhancement in S values of Be12O12 was observed. According to thermodynamic features, the nature of the adsorption process within all cisPtX2∙∙∙Be12O12 complexes was confirmed to be spontaneous and exothermic. Besides, QTAIM and NCI analyses exposed the occurrence and nature of the considered adsorption process. Significant recovery time values for all studied configurations were elucidated. The obtained data affirmed the promising application of the Be12O12 nanocarrier in drug delivery processes, particularly for anticancer drugs
σ-Hole Site-Based Interactions within Hypervalent Pnicogen, Halogen, and Aerogen-Bearing Molecules with Lewis Bases: A Comparative Study
No full text[abstract not provided
Elucidating the adsorption of 2-Mercaptopyridine drug on the aluminum phosphide (Al12P12) nanocage: A DFT study
No full textAluminium phosphide (Al12P12) nanocage as a potential sensor for volatile organic compounds: A DFT study
No full textThe efficacy of aluminium phosphide (Al12P12) nanocage toward sensing methanol (MeOH) and ethanol (EtOH) volatile organic compounds (VOCs) was herein thoroughly elucidated utilizing various density functional theory (DFT) computations. In this perspective, MeOH⋯ and EtOH⋯Al12P12 complexes were investigated within all plausible configurations. According to the energetic features, the EtOH⋯Al12P12 complexes exhibited larger negative values of adsorption and interaction energies with values up to −27.23 and −32.84 kcal mol−1, respectively, in comparison to the MeOH⋯Al12P12 complexes. Based on the symmetry-adapted perturbation theory (SAPT) results, the electrostatic forces were pinpointed as the predominant component beyond the adsorption process within the preferable MeOH⋯ and EtOH⋯Al12P12 complexes. The findings of the noncovalent interaction (NCI) index and quantum theory of atoms in molecules (QTAIM) outlined the closed-shell nature of the interactions within the studied complexes. Substantial variations were found in the molecular orbitals distribution patterns of MeOH/EtOH molecules and Al12P12 nanocage, outlining the occurrence of the adsorption process within the complexes under investigation. Thermodynamic parameters were denoted with negative values, demonstrating the spontaneous exothermic nature of the most favorable complexes. New energy states were observed within the extracted density of states plots, confirming the impact of adsorbing MeOH and EtOH molecules on the electronic properties of the Al12P12 nanocage. The appearance of additional peaks in Infrared Radiation (IR) and Raman spectra revealed the apparent effect of the adsorption process on the features of the utilized sensor. The emerging results declared the potential uses of Al12P12 nanocage as a promising candidate for sensing VOCs, particularly MeOH and EtOH
Bioengineered silver nanoparticles using Curvularia pallescens and its fungicidal activity against Cladosporium fulvum
No full textAbstractMicroorganisms based biosynthesis of nanomaterials has triggered significant attention, due to their great potential as vast source of the production of biocompatible nanoparticles (NPs). Such biosynthesized functional nanomaterials can be used for various biomedical applications. The present study investigates the green synthesis of silver nanoparticles (Ag NPs) using the fungus Curvularia pallescens (C. pallescens) which is isolated from cereals. The C. pallescens cell filtrate was used for the reduction of AgNO3 to Ag NPs. To the best of our knowledge C. pallescens is utilized first time for the preparation of Ag NPs. Several alkaloids and proteins present in the phytopathogenic fungus C. pallescens were mainly responsible for the formation of highly crystalline Ag NPs. The as-synthesized Ag NPs were characterized by using UV–Visible spectroscopy, X-ray diffraction and transmission electron microscopy (TEM). The TEM micrographs have revealed that spherical shaped Ag NPs with polydisperse in size were obtained. These results have clearly suggested that the biomolecules secreted by C. pallescens are mainly responsible for the formation and stabilization of nanoparticles. Furthermore, the antifungal activity of the as-prepared Ag NPs was tested against Cladosporium fulvum, which is the major cause of a serious plant disease, known as tomato leaf mold. The synthesized Ag NPs displayed excellent fungicidal activity against the tested fungal pathogen. The extreme zone of reduction occurred at 50μL, whereas, an increase in the reduction activity is observed with increasing the concentration of Ag NPs. These encouraging results can be further exploited by employing the as synthesized Ag NPs against various pathogenic fungi in order to ascertain their spectrum of fungicidal activity
