4-(2-(4-Halophenyl)hydrazinyl)-6-phenylpyridazin-3(2H)-ones 1a,b were prepared and treated with phosphorus oxychloride, phosphorus pentasulphide and ethyl chloroformate to give the corresponding chloropyridazine, pyridazinethione, oxazolopyridazine derivatives 2–4, respectively. Compound 2 reacted with hydrazine hydrate to afford hydrazinylpyridazine 7. The reaction of 4-(2-(4-chlorophenyl)hydrazinyl)-3-hydrazinyl-6-phenylpyridazine (7) with acetic anhydride, p-chlorobenzaldehyde and carbon disulphide gave the corresponding pyridazinotriazine derivatives 8–10. On the other hand, 5-(4-chlorophenylamino)-7-(3,5-dimethoxybenzylidene)-3-phenyl-5H-pyridazino[3,4-b][1,4]thiazin-6(7H)-one (11) was prepared directly from the reaction of compound 3 with chloroacetic acid in presence of p-chlorobenzaldehyde. Compound 11 reacted with nitrogen nucleophiles (hydroxylamine hydrochloride, hydrazine hydrate) and active methylene group-containing reagents (malononitrile, ethyl cyanoacetate) to afford the corresponding fused compounds 12–15, respectively. Pharmacological screening for antiviral activity against hepatitis A virus (HAV) was performed for the new compounds. 4-(4-Chlorophenylamino)-6-phenyl-1,2-dihydropyridazino[4,3-e][1,2,4]triazine-3(4H)-thione (10) showed the highest effect against HAV.

Poly(vinyl chloride)-pyrazolone; PVC-pz as a new modified form of PVC with high antibacterial and antifungal activities towards some Gram +ve bacteria S. Aureus, B. Subtilis and S. Faecalis) and Gram –ve bacteria (E. Coli, P. Aeruginosa and N. Gonorrhoeae) beside Candida albicans in addition to Aspragillus flavus as fungi has been synthesized in absence and in presence of silver-nanoparticles, AgNPs, in 3 and 5% by weight with respect to PVC. This was developed by a chemical reaction of PVC 1, and pyrazolone 2 in tetrahydrofuran, THF as solvent. PVC-pz derivative has been characterized by FTIR, ¹HNMR spectroscopic analyses, in addition to scanning and transmission electronic microscopy. Photostability of PVC-pz was evaluated by following the discoloration for UV- irradiated samples colorimetrically in accordance with degradation time. IR and ¹H-NMR analyses confirm that PVC-pz, 4 was formed indicating a substitution reaction of chlorine atoms of PVC chains to the hydrogen atom of active methylene and that attached to pyrazolone nitrogen at the same time. Antimicrobial activities of PVC-pz increased in the presence of AgNPs and with increasing its percentage.

A comprehensive theoretical conformational analysis of the anti-HIV Nikavir prodrug was carried out; this prodrug has noticeable advantage over the approved drug AZT. The whole conformational parameters (chi, alpha, beta, gamma, delta, phi, P and nu(max)) were analysed as well as the NBO natural atomic charges. The calculations were carried out by means of DFT/B3LYP and ab initio MP2 methods with full relaxation of all geometrical parameters. The search located at least 67 stable structures, 4 of which were within a 1 kcal/mol electronic energy range of the global minimum. By MP2 it corresponds to the calculated values of the exocyclic torsional angles chi = -108.0 degrees, beta = 14.5 degrees, gamma = 76.7 degrees and epsilon = 71.5 degrees. The results obtained are in accordance to those found in related anti-HIV nucleoside analogues. Comparisons of the conformers with those determined in the common anti-HIV drug AZT were carried out. A detailed analysis of the lowest vibrations (<200 cm(-1)) in the best conformer of Nikavir was carried out. The most stable hydrated cluster of this conformer with 20 explicit water molecules was determined. Calculations in five of its 6 '-derivatives were performed to identify structural trends that might correlate with the anti-HIV activity of these compounds. Ten structure-activity relationships/tendencies were established that can help for the design of new drugs. Several recommendations for this design were expressed.

A novel series of pyrido[2,3-d]pyrimidines; pyrido[3,2-e][1,3,4]triazolo; and tetrazolo[1,5-c]pyrimidines were synthesized via different chemical transformations starting from pyrazolo[3,4-b]pyridin-6-yl)-N,N-dimethylcarbamimidic chloride 3b (prepared from the reaction of o-aminonitrile 1b and phosogen iminiumchloride). The structures of the newly synthesized compounds were elucidated based on spectroscopic data and elemental analyses. Designated compounds are subjected for molecular docking by using Auto Dock Vina software in order to evaluate the antiviral potency for the synthesized compounds against SARS-CoV-2 (2019-nCoV) main protease M ^pro. The antiviral activity against SARS-CoV-2 showed that tested compounds 7c, 7d, and 7e had the most promising antiviral activity with lower IC₅₀ values compared to Lopinavir, “the commonly used protease inhibitor”. Both in silico and in vitro results are in agreement.

The use of biodegradable polyesters derived from green sources and their combination with natural abundantly layered aluminosilicate clay, e.g., natural montmorillonite, meets the requirements for the development of new sustainable, disposable, and biodegradable organic dye sorbent materials. In this regard, novel electrospun composite fibers, based on poly β-hydroxybutyrate (PHB) and in situ synthesized poly(vinyl formate) (PVF), loaded with protonated montmorillonite (MMT-H) were prepared via electrospinning in the presence of formic acid, a volatile solvent for polymers and a protonating agent for the pristine MMT-Na. The morphology and structure of electrospun composite fibers were investigated through SEM, TEM, AFM, FT-IR, and XRD analyses. The contact angle (CA) measurements showed increased hydrophilicity of the composite fibers incorporated with MMT-H. The electrospun fibrous mats were evaluated as membranes for removing cationic (methylene blue) and anionic (Congo red) dyes. PHB/MMT 20% and PVF/MMT 30% showed significant performance in dye removal compared with the other matrices. PHB/MMT 20% was the best electrospun mat for adsorbing Congo red. The PVF/MMT 30% fibrous membrane exhibited the optimum activity for the adsorption of methylene blue and Congo red dyes.