A New and an Eco-Friendly Approach for the Construction of Multi-Functionalized Benzenes with Computational Studies.

The new path chosen is more appropriate in the context of green chemistry. This research aims to construct 5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile (THNDC) and 1,2,3,4-tetrahydroisoquinoline-6,8-dicarbonitrile (THIDC) derivatives via the cyclization of three easily obtainable reactants under an environmentally benign mortar and pestle grinding technique. Notably, the robust route offers an esteemed opportunity for the introduction of multi-substituted benzenes and ensures the good compatibility of bioactive molecules. Furthermore, the synthesized compounds are investigated using docking simulations with two representative drugs (6c and 6e) for target validation. The physicochemical, pharmacokinetic, drug-like properties (ADMET), and therapeutic friendliness characteristics of these synthesized compounds are computed.

Ce-ZSM-5: A Highly Capable Catalyst for the Construction of Acridines in Water and Their Computational Study against DNA Gyrase Protein.

Cerium doped ZSM-5 (Ce-ZSM-5) as an environmentally benign and reusable catalyst for the construction of acridines in aqueous medium. This method produced corresponding acridines with good yields and shorter reaction times. Also avoids the use of hazardous solvents and involves a simple work-up process. The solid catalyst was prepared by doping Ce ions with ZSM-5 (Zeolite Socony Mobil-5) and confirmed by XRD, BET SA-PSD and SEM. The synthesised acridine derivatives were confirmed by 1 H-NMR, 13 C-NMR and FT-IR spectroscopic data. The docking studies of the synthesised compounds are performed by the PyRx auto dock tool against DNA gyrase protein. The products 5a and 6d are found to be the best fit ligands against DNA gyrase protein.

Multicomponent one-pot synthesis of highly-functionalized pyrrole-3-carbonitriles in aqueous medium and their computational study.

A one-pot green protocol involving four-components in aqueous medium is developed to synthesize highly-functionalized pyrroles in good yields. Two of the newly synthesized compounds were subjected to in silico analysis on the Pharm Mapper web-server and the human mitogen-activated protein kinase1 (MEK1) enzyme was identified as a potential target protein for these compounds. For target validation, MEK-1 inhibition was performed with two representative compounds (5g and 5h) using docking simulations. These functionalized pyrroles were also tested for their respective IC50 values on human cancer cell lines to evaluate their biocompatibility. Several of these functionalized pyrrole molecules were found to possess higher growth inhibition activity than standard doxorubicin and cisplatin.

Novel carbapenem chalcone derivatives: synthesis, cytotoxicity and molecular docking studies.

A one-pot efficient synthetic protocol is described for the synthesis of carbapenem chalcone derivatives using AAPTMS@MCM-41 heterogeneous catalyst. Various substituted aromatic aldehydes were attached to highly chiral and reactive carbapenem using this approach. The cytotoxic activity evaluation of all synthesized compounds was performed against lung cancer cell lines (A-549) and breast cancer cell lines (MCF-7) using the MTT assay. Among the tested compounds, compound CPC-2 showed better activity against MCF-7 cell lines with an IC50 value 2.52 µM mL(-1); whereas compound CPC-4 showed good activity against A-549 cell lines with an IC50 value 1.59 µM mL(-1). In order to support the observed activity profiles, the representative compounds were flexibly docked into the active sites of the Anaplastic Lymphoma Kinase (ALK) enzyme and the Estrogen receptor (ERß). The most active anticancer compounds exhibited stronger binding affinities for proteins.

Ozone-driven photocatalyzed degradation and mineralization of pesticide, Triclopyr by Au/TiO2.

Triclopyr is a widely used pesticide which is non-biodegradable and enters aquatic systems. The ozone facilitated photocatalyzed degradation and mineralization of Triclopyr using Au-loaded titania as heterogeneous catalyst is reported. The oxidative degradation activity of the hazardous pesticide was investigated at pH 7.8 under varied reaction conditions, including in presence and absence of ozone, titania alone, in presence and absence of light and with different loadings of Au on support. Photocatalysis with 2% Au/TiO2 in the presence of ozone yielded 100% degradation of Triclopyr in 2 h. The extent of degradation of pesticide and its mineralization were confirmed by GC-MS. For 10 mg/L of Triclopyr, 0.1 g/L of catalyst was found to be the optimum for mineralization. Results show that photocatalyzed ozonation with Au/TiO2 as catalyst is a very effective for its removal. No leaching of Au was observed in triplicate runs. Catalyst was fully recoverable and reusable with no loss of activity.

Ultrasonic-accelerated rapid protocol for the improved synthesis of pyrazoles.

A simple, catalyst-free, green synthetic protocol is described for the one-pot synthesis of pyrazoles via multicomponent reaction of aromatic aldehydes, hydrazine monohydrate and ethyl acetoacetate and malononitrile/ammonium acetate in water under ultrasound irradiation. This protocol avoids traditional chromatography and purification steps and it affords highly selective conversion with no byproducts.

Eco-efficient ultrasonic responsive synthesis of pyrimidines/pyridines.

Using ultrasound irradiation, two simple one-pot multicomponent methods are described for syntheses of highly functionalized pyrimidine/pyridine derivatives in excellent yields in the presence of NaOH at room temperature. While one route involved aromatic aldehyde, thiourea and acetoacetanilide, the other employed aromatic aldehyde, malononitrile and benzyl mercaptane or EtOH. These approaches afford several advantages over former and contemporary reaction methodologies in terms of operational simplicity, simple work-up procedure, higher yield, short reaction time and environment friendly protocols.

Prediction of theoretical physicochemical properties and one-pot synthesis of bis-azetidinones by [2+2] ketene--imine cycloaddition in the presence of montmorillonite.

A simple, highly efficient and environmentally friendly microwave accelerated one-pot synthesis of a series of differently substituted bis-azetidinones have been synthesized expeditiously in good yields from 1,2-diaminoethane and aromatic aldehydes in the presence of zeolite. The structures of the newly synthesized compounds were confirmed by IR, NMR, and mass spectra. The design and calculated molecular properties of all the reported compounds are on the basis of hypothetical antibacterial pharmacophores, which were formulated to interact with microorganisms. A correlation of structure and activity relationship of these compounds with respect to Lipinski rules and drug likeness properties of drugs are described and verified experimentally.