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Global Education Monitoring Report 2021/2
Non-state actors' role extends beyond provision of schooling to interventions at various education levels and influence spheres. Alongside its review of progress towards SDG 4, including emerging evidence on the COVID-19 pandemic's impact, the 2021/2 Global Education Monitoring Report urges governments to see all institutions, students and teachers as part of a single system. Standards, information, incentives and accountability should help governments protect, respect and fulfil the right to education of all, without turning their eyes away from privilege or exploitation. Publicly funded education does not have to be publicly provided but disparity in education processes, student outcomes and teacher working conditions must be addressed. Efficiency and innovation, rather than being commercial secrets, should be diffused and practised by all. To that end, transparency and integrity in the public education policy process need to be maintained to block vested interests. The report's rallying call - Who chooses? Who loses? - invites policymakers to question relationships with non-state actors in terms of fundamental choices: between equity and freedom of choice; between encouraging initiative and setting standards; between groups of varying means and needs; between immediate commitments under SDG 4 and those to be progressively realized (e.g. post-secondary education); and between education and other social sectors.
eBook
A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives
Triple-negative breast cancer (TNBC), accounting for 10–15% of all breast malignancies, is more prevalent in women under 40, particularly in those of African descent or carrying the BRCA1 mutation. TNBC is characterized by the absence of estrogen and progesterone receptors (ER, PR) and low or elevated HER2 expression. It represents a particularly aggressive form of breast cancer with limited therapeutic options and a poorer prognosis. In our study, we utilized the protein of TNBC collected from the Protein Data Bank (PDB) with the most stable configuration. We selected Scutellarein, a bioactive molecule renowned for its anti-cancer properties, and used its derivatives to design potential anti-cancer drugs employing computational tools. We applied and modified structural activity relationship methods to these derivatives and evaluated the probability of active (Pa) and inactive (Pi) outcomes using pass prediction scores. Furthermore, we employed in-silico approaches such as the assessment of absorption, distribution, metabolism, excretion, and toxicity (ADMET) parameters, and quantum calculations through density functional theory (DFT). Within the DFT calculations, we analyzed Frontier Molecular Orbitals, specifically the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). We then conducted molecular docking and dynamics against TNBC to ascertain binding affinity and stability. Our findings indicated that Scutellarein derivatives, specifically DM03 with a binding energy of -10.7 kcal/mol and DM04 with -11.0 kcal/mol, exhibited the maximum binding tendency against Human CK2 alpha kinase (PDB ID 7L1X). Molecular dynamic simulations were performed for 100 ns, and stability was assessed using root-mean-square deviation (RMSD) and root-mean-square fluctuation (RMSF) parameters, suggesting significant stability for our chosen compounds. Furthermore, these molecules met the pharmacokinetics requirements for potential therapeutic candidates, displaying non-carcinogenicity, minimal aquatic and non-aquatic toxicity, and greater aqueous solubility. Collectively, our computational data suggest that Scutellarein derivatives may serve as potential therapeutic agents for TNBC. However, further experimental investigations are needed to validate these findings.
Journal Article
Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study
The α-D-glucopyranoside and its derivatives were as the cardinal investigation for developing an effective medication to treat the highest deadly white spot syndrome virus (WSSV) diseases in Shrimp. In our forthcoming work, both computational tools, such as molecular docking, quantum calculations, pharmaceutical kinetics, ADMET, and their molecular dynamics, as well as the experimental trial against WSSV, were executed to develop novel inhibitors. In the beginning, molecular docking was carried out to determine inhibitors of the four targeted proteins of WSSV (PDB ID: 2ED6, 2GJ2, 2GJI, and 2EDM), and to determine the binding energies and interactions of ligands and proteins after docking. The range of binding affinity was found to be between −5.40 and −7.00 kcal/mol for the protein 2DEM, from −5.10 to 6.90 kcal/mol for the protein 2GJ2, from −4.70 to −6.2 kcal/mol against 2GJI, and from −5.5 kcal/mol to −6.6 kcal/mol for the evolved protein 2ED6 whereas the L01 and L03 display the highest binding energy in the protein 2EDM. After that, the top-ranked compounds (L01, L02, L03, L04, and L05), based on their high binding energies, were tested for molecular dynamics (MD) simulations of 100 ns to verify the docking validation and stability of the docked complex by calculating the root mean square deviation (RMSD) and root mean square fluctuation (RMSF). The molecules with the highest binding energy were then picked and compared to the standard drugs that were been applied to fish experimentally to evaluate the treatment at various doses. Consequently, approximately 40–45% cure rate was obtained by applying the dose of oxytetracycline (OTC) 50% with vitamin C with the 10.0 g/kg feed for 10 days. These drugs (L09 to L12) have also been executed for molecular docking to compare with α-D-glucopyranoside and its derivatives (L01 to L08). Next, the evaluation of pharmacokinetic parameters, such as drug-likeness and Lipinski’s principles; absorption; distribution; metabolism; excretion; and toxicity (ADMET) factors, were employed gradually to further evaluate their suitability as inhibitors. It was discovered that all ligands (L01 to L12) were devoid of hepatotoxicity, and the AMES toxicity excluded L05. Additionally, all of the compounds convey a significant aqueous solubility and cannot permeate the blood-brain barrier. Moreover, quantum calculations based on density functional theory (DFT) provide the most solid evidence and testimony regarding their chemical stability, chemical reactivity, biological relevance, reactive nature and specific part of reactivity. The computational and virtual screenings for in silico study reveals that these chosen compounds (L01 to L08) have conducted the inhibitory effect to convey as a possible medication against the WSSV than existing drugs (L09, L10, L11 and L12) in the market. Next the drugs (L09, L10, L11 and L12) have been used in trials.
Journal Article
First-principles investigations on the conducting photocatalytic behaviour in SrZrxGe1−xO3 (x = 1, 0.96, 0.92 and 0.88)
Strontium Zirconate (SrZrO₃) is a well-known perovskite-type material that has generated significant interest in materials research due to its unique structural and functional features. In addition, it has appeared as a potential photocatalyst in the realm of environmental remediation and energy conversion. The electronic structure and structural geometry of the SrZrO
3
crystal were computed employing the five functionals of GGA, including GGA with PBE, GGA with RPBE, GGA with PW91, GGA with WC, and GGA with PBEsol, as well as DFT + U using by computational approaches. Next, to improve the photocatalytic activity with reduced band gap, the doping by 4%, 8%, and 12% of Ge atoms in substituting Zr atoms has the empirical formula: SrZr
0.96
Ge
0.04
O
3
, SrZr
0.92
Ge
0.08
O
3
and SrZr
0.88
Ge
0.12
O
3
, respectively. Secondly, GGA with PBE method conveyed almost overlapping band gap (3.72 eV) with the experimental value at 3.72 eV for standard, SrZrO
3
crystal. As a result, it was used for calculation of the density of state (DOS), the partial density of state (PDOS), and optical properties. At last, the absorption ability regarding their photocatalytic activity against methylene blue (MB) dye was assessed and calculated. First of all, the band gaps by the most accurate method of GGA with PBE are at 3.72, 2.43, 2.18, and 1.20 eV for SrZrO
3
, SrZr
0.96
Ge
0.04
O
3
, SrZr
0.92
Ge
0.08
O
3
and SrZr
0.88
Ge
0.12
O
3
, respectively. Secondly, having the sharp peak for all crystals in valence band (VB), they are considered as p-type semiconductor materials, creating holes in the VB thereby enabling more hydroxyl free radical for photocatalysis. Doping showed no effect on absorbance at photon energies greater than 4.0 eV, but it can have an effect at lower photon energies, which is more supportive of band gap or electronic structure. In case of absorption, SrZr
0.88
Ge
0.12
O
3
illustrates the highest photocatalytic activity against MB dye, and have a larger surface energy.
Journal Article