Thereafter, the strength of the binds between compound MAW-22 and the SARS-COV-2 RNA-dependent RNA Polymerase was predicted by docking strategy using docking software MAW-22 achieved a high docking score, even more so than the score achieved by Remdesivir, indicating very strong binding between MAW-22 and its target Finally, three molecular dynamic simulation experiments were performed for 150 ns to validate our concept of design The three experiments revealed that MAW-22 has a great potentiality to inhibit the SARS-COV-2 RNA-dependent RNA Polymerase compared to Remdesivir Also, it is thought that this study has proven SBDD to be the most suitable avenue for future drug development for the COVID-19 infectionLimited drug loading capacity LC, mostly below 5 w/w, is a significant drawback of nanoparticulate drug delivery systems DDS Squalenoylation technology, which employs bioconjugation of squalenyl moiety and drug, allows self-assemble of nanoparticles NPs in aqueous media with significantly high LC gt;30 w/w The synthesis and particle preparation of squalenoylated prodrugs are, however, not facile for molecules with multiple reactive groups Taking a different approach, we describe the synthesis of amphiphilic squalenyl derivatives SqDs as well as the physicochemical and biopharmaceutical characterizations of their self-assembled NPs as DDSs The SqDs included in this study are i cationic squalenyl diethanolamine ii PEGylated SqD PEG 750 Da, iii PEGylated SqD PEG 3,000 Da, and iv anionic squalenyl hydrogen sulfate All four SqDs self-assemble into NPs in a size range from 100 to 200 nm in an aqueous solution Furthermore, all NP derivatives demonstrate appropriate biocompatibility and adequate colloidal stability in physiological relevant pH environments The mucoprotein binding of PEGylated NPs is reduced compared to the charged NPs Most importantly, this technology allows excellent LC at maximum of 45 w/w of a wide range of multifunctional compounds, varying in physicochemical properties and molecular weight Interestingly, the drug release profile can be tuned by different loading methods In summary, the SqD-based NPs appear as versatile drug delivery platformsAccuracy and interpretability are often seen as the devil and holy grail in computational spectroscopy and their reconciliation remains a primary research goal In the last few decades, density functional theory has revolutionized the situation, paving the way to reliable yet effective models for medium size molecules, which could also be profitably used by non-specialists In this contribution we will compare the results of some widely used hybrid and double hybrid functionals with the aim of defining the most suitable recipe for all the spectroscopic parameters of interest in rotational and vibrational spectroscopy, going beyond the rigid rotor/harmonic oscillator model We will show that last-generation hybrid and double hybrid functionals in conjunction with partially augmented double- and triple-zeta basis sets can offer, in the framework of second order vibrational perturbation theory, a general, robust, and user-friendly tool with unprecedented accuracy for medium-size semi-rigid moleculesPersistent luminescence nanoparticles PLNPs are innovative nanomaterials highly useful for bioimaging applications Indeed, due to their particular optical properties, ie, the ability to store the excitation energy before slowly releasing it for a prolonged period of time, they allow in vivo imaging without auto-fluorescence and with a high target to background ratio However, as for most nanoparticles NPs, without any special surface coating, they are rapidly opsonized and captured by the liver after systemic injection into small animals To overcome this issue and prolong nanoparticle circulation in the bloodstream, a new stealth strategy was developed by covering their surface with polyN-2-hydroxypropylmethacrylamide pHPMA, a highly hydrophilic polymer widely used in nanomedicine Preliminary in vivo imaging results demonstrated the possibility of pHPMA as an alternative strategy to cover ZnGa2O4Cr NPs to delay their capture by the liver, thereby providing a new perspective for the formulation of stealth NPsA novel 4,4-difuoro-4-bora-3a,4a-diaza-s-indacene BODIPY copolymer with diethynylbenzene has been synthesised, and its ability to act as a photosensitiser for the photocatalytic generation of hydrogen was investigated by time-resolved spectroscopic techniques spanning the ps- to ns-timescales Both transient absorption and time-resolved infrared spectroscopy were used to probe the excited state dynamics of this photosensitising unit in a variety of solvents These studies indicated how environmental factors can influence the photophysics of the BODIPY polymer  https//wwwselleckchemcom/products/Temsirolimushtml  A homogeneous photocatalytic hydrogen evolution system has been developed using the BODIPY copolymer and cobaloxime which provides hydrogen evolution rates of 319 μmol h-1 g-1 after 24 h of visible irradiationFour cationic heteroleptic iridiumIII complexes containing a 2,2'-bipyridine bpy ligand with one or two tetraethylene glycol TEG groups attached in the 4 or 4,4' positions were synthesized to create new water-soluble electrogenerated chemiluminescence ECL luminophores bearing a convenient point of attachment for the development of ECL-labels The novel TEG-derivatized bipyridines were incorporated into [IrC∧N2R-bpy-R']Cl complexes, where C∧N = 2-phenylpyridine anion ppy or 2-phenylbenzo[d]thiazole anion bt, through reaction with commercially available [IrC∧N2μ-Cl]2 dimers The novel [IrC∧N2Me-bpy-TEG]Cl and [IrC∧N2TEG-bpy-TEG]Cl complexes in aqueous solution largely retained the redox potentials and emission spectra of the parent [IrC∧N2Me-bpy-Me]PF6 where Me-bpy-Me = 4,4'methyl-2,2'-bipyridine luminophores in acetonitrile, and exhibited ECL intensities similar to those of [Rubpy3]2+ and the analogous [IrC∧N2pt-TEG]Cl complexes where pt-TEG = 1-TEG-4-2-pyridyl-1,2,3-triazole These complexes can be readily adapted for bioconjugation and considering the spectral distributions of [Irppy2Me-bpy-TEG]+ and [Irppy2pt-TEG]+, show a viable strategy to create ECL-labels with different emission colors from the same commercial [Irppy2μ-Cl]2 precursor