Background Poly(ADP-ribose) polymerases (PARPs), a nuclear protein belongs to a new class of drugs, which mainly target tumours with DNA repair defects. They are mainly involved in the multiple cellular processes in addition to the DNA repair process. They act directly on the base excision repair, which is considered as one of the important pathway for cell survival in breast cancer. These belong to the active members of DNA repair assembly and evolved as a key target in the anti-cancer drug discovery. 1,3,4-Oxadiazoles are also well known anticancer agents. Results A novel series of 1,3,4-oxadiazoles linked to Schiff bases (T1-21) were designed and subjected to In-silico analysis against PARP-1 (PDB ID:5DS3) enzyme targeting against breast cancer. Molecular docking study for the designed compounds (T1-21) was performed by In-silico ADMET screening by QikProp module, Glide module and MM-GBSA binding free energy calculations by using Schrodinger suit 2019–2. The PARP-1 enzyme shows the binding affinity against the newly designed molecules (T1-21) based on the glide scores. Compounds T21, T12 showed very good glide score by the molecular docking studies and compared with the standard Tamoxifen. The binding free energies by the MM-GBSA assay were found to be consistent. The pharmacokinetic (ADMET) parameters of all the newly designed compounds were found to be in the acceptable range. Conclusion The selected 1,3,4-oxadiazole-schiff base conjugates seems to be one of the potential source for the further development of anticancer agents against PARP-1 enzyme. The results revealed that some of the compounds T21, T17, T14, T13, T12, T8 with good glide scores showed very significant activity against breast cancer

Antioxidants exert their action chiefly in controlling and preventing the free-radicals and their reactions and thus it has a vital role as health protecting factor. There are many scientific data proposing that antioxidants lower the threats of some chronic diseases including cancer and heart disease. In the present work, the hybrid molecule i.e benzothiazole substituted 4-thiazolidinone, has been taken for the study and different novel benzothiazole substituted 4-thiazolidinone derivatives were synthesized by reacting 2-amino-6-methyl benzothiazole with aromatic aldehydes in alcohol media. The resulting Schiff bases were made to react with thioglycolic acid in dioxane. Characterization of synthesized compounds was done by IR, 1 H NMR and Mass spectroscopy. The same reaction was performed in the microwave assisted reaction condition and compared with conventional synthesis. In vitro antioxidant activities of compounds were performed by three different methods, out of which Compound TZ4 emerged as a promising molecule.

The title compounds 1,3,4-oxadiazole derivatives (C1-5) were synthesized by the cyclization of 4-hydroxy benzhydrazide (1) with various substituted aromatic aldehydes (2) in the presence of ceric ammonium nitrate. The structures of the newly synthesized compounds were established based on FT-IR, 1H-NMR, and Mass spectral data. In silico analysis was carried out using the Schrodinger 2018-3 suite device Maestro and docked to the binding site of the Human GABAA receptor (PDB ID:4COF). The toxicity of the compounds was predicted using the LAZAR (Lazy structure-activity relationship) program. The invivo anticonvulsant study was performed by means of a maximal electroshock test and pentylenetetrazole (PTZ)-induced seizures. Compounds C4&C5 showed the highest docking score of −5.676 and −5.277, respectively, and compounds C4&C5 showed the most increased in vivo anticonvulsant activity when compared with the reference drugs in both the PTZ and MES test methods. HIGHLIGHTS A new series of 1,3,4-oxadiazoles (C1-C5) were synthesized by reacting aromatic aldehydes and 4-hydroxy benzhydrazide using cerric ammonium nitrate as (CAT) catalyst and characterized by spectral data All the new compounds were subjected for In-silico analysis and docked to Human GABAA receptor (PDB ID:4COF) In-vivo anticonvulsant activity was carried out for all the new compounds by using maximal electroshock (MES) and pentylenetetrazole (PTZ) models Some of the tested compounds C4&C5 displayed promising anticonvulsant activity GRAPHICAL ABSTRACT

A new series of Formazan derivatives (F1-10) was synthesized by the reaction of equimolar concentrations of Schiff bases (SB1-10) and Diazonium salts. FT-IR, 1H-NMR and Mass spectral data established the structures of the newly synthesized compounds. In-silico analysis was carried out using Schrodinger suite device and docked to the binding site of Human Poly(ADP-ribose) Polymerase (PDB ID: 3V2B). The highest affinity is demonstrated by compound F2 having a binding energy of -3.158 kcal/mol. All the new compounds were screened for antibacterial potency. Some of the synthesized compounds F4, F9 displayed good antibacterial activity against all the bacterial organisms when compared to the standard.

A series of novel 2,5-disubstituted-1,3,4-oxadiazoles (2a-j) were synthesized by the reaction of 4-hydroxy benzhydrazide (1) and aromatic aldehydes (2) in the presence of small amounts of ferric chloride in methanol as solvent medium. The synthesized compounds were characterized by various spectrochemical methods including 1H-NMR, IR and MS spectroscopy. The newly synthesized compounds were evaluated for In vitro antioxidant and anti-arthritic activities. Some of the synthesized compounds showed moderate antioxidant and antiarthritic activities.