Search

A new molecule of pyridylpyrazole amide (PPA) was successfully synthesized and systematically characterized by using NMR, ESI-MS and absorption (FT-IR and UV–Vis) spectroscopic techniques. The UV–Vis spectral absorption and infrared frequencies were theoretically calculated and compared with observed results. The in vitro biological applications like anti-inflammatory, antioxidant and antidiabetic activities were performed. It exhibited admirable anti-inflammatory activity and antidiabetic, worthy antioxidant activities than standards. The interactions between enzyme-ligand were identified with α-amylase (1HNY.pdb) using the autodock tool. Further Potential energy scan, fukui function and molecular electrostatic potential (MEP) were performed using DFT methods. Finally, In silico pharmacological studies like ADME were implemented for PPA.

A benzofuran-β-alaninamide based chemosensor, 3-(3-((4-methylbenzyl)amino)propanamido)benzofuran-2-carboxamide (BAA), was designed and synthesized for selective detection of Fe3+ ions. The binding ability of BAA towards Fe3+ in DMSO/H2O solution (9/1, v/v) has been studied by UV-vis absorption and fluorescence spectroscopy. Interestingly, the probe BAA exhibits an excellent “turn-on” fluorescence enhancement at 424 nm with an excitation wavelength of 290 nm. The quantum yield was determined to be 0.248 for BAA and 0.447 for the iron complex. The limit of detection (LOD) was calculated to be 1.3 μM and 0.067 μM by UV-vis absorption and fluorescence methods respectively. These values are much lower than that of US Environmental Protection Agency guidelines for drinking water (5.37 μM). Job's plot measurement evidenced the 2 : 1 binding stoichiometry for the complex formed between BAA and Fe3+. Moreover, the binding interaction of BAA towards Fe3+ was confirmed by density functional theory (DFT) studies. Finally, the real sample analysis proved that the probe BAA was more suitable for the detection of Fe3+.

The series of three different chemical entities of tetrazole-heterocycle hybrids such as thiophene, pyridine and quinoline tetrazoles were synthesized and characterized for the purpose to develop new lead molecules. Biological evaluations such as in vitro antimicrobial and anti-inflammatory activities were studied. Further, the in silico studies such as Molecular docking (with COX-1, COX-2 and 3TTZ), DFT calculations, the Molecular electrostatic potential (MEP) and ADME were investigated.

Herein, a biocompatible and nontoxicity novel type of hydrophobic and hydrophilic co-delivery systems based on co-polymer chitosan-graft-PMMA (ch-g-PMMA) modified Mesoporous silica nanoparticles (MSNPs) for cancer therapy was prepared. The pores of MSNPs were loaded with curcumin (CUR) and doxorubicin (DOX) with co-polymer ch-g-PMMA were gated the pores of MSNPs to prevent the release of drugs. These synthesized ch-g-PMMA/MSNPs dual drug-loaded are effectively allowed for co-delivery of drug combinations with improved efficacy. The dual drug loaded MSNPS were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), UV-Visible spectroscopy (UV-Vis), Transmission electron microscope (TEM) and Brunauer–Emmett–Teller (BET) analysis. The TEM and XRD results proved the successful loading of drugs into the pores of hexagonal structure MSNPs with size ~180nm, CUR and DOX were released from the MSNPs only in acid –triggered manner. The cytotoxicity studied were carried out for ch-g-PMMA/MSNPs dual drug-loaded against adenocarcinoma gastric cell line (AGS) shows that MSNPs was highly biocompatible and well suitable for drug carrier.

Superparamagnetic Fe3O4 has created major attention towards the drug delivery applications because it is used as the nanocarrier for delivering drugs to the specific tumour site and has less toxicity. The present report reveals a pH-responsive superparamagnetic iron oxide (Fe3O4) nanoparticle comprising with Polyethylene glycol-polymethyl methacrylate (PEG-PMMA) as a drug carrier. This magnetite nanoparticle is prepared by the hydrothermal method and characterized. The synthesised nanoparticles are uneven morphology in shape and with varying in diameter range of 30−150 nm. . In vitro curcumin loading and its releasing behaviour of magnetic nanoparticles were analysed using a UV-Vis spectrophotometer. The obtained result shows that curcumin was liberated in a well sustained manner particularly in the pH 5.4, which is well suited for a human body for delivering drugs. The synthesised nanomaterials were treated against adenocarcinoma gastric cell line (AGS). Cur-PEG-PMMA-Fe3O4 persistently repressed the progress of AGS cells in a dose and time-dependent manner.

Curcumin-sulfonamide hybrids (4a-e) were synthesized and their in vitro antioxidant, anti-inflammatory and anticancer activities were studied. The synthesized compounds showed a very good potent activity towards antioxidant and anti-inflammatory studies rather than its parent as well as standard. These compounds have exhibited an excellent toxicity effect to the cancer cell lines such as A549 and AGS. The compounds 4a and 4c have showed good anticancer activity than curcumin. The molecular docking studies were also performed against various Epidermal Growth Factor Receptor (EGFR) enzymes. The DFT calculations were also done in order to support the docking results.

Bis-hydrazone of terephthalic dihydrazide was designed and synthesized using terephthalic dihydrazide and picolinaldehyde. Various bioactive benzoic acids such as benzoic acid, aspirin and salicylic acid were selected as a counter ion moiety for preparing bis-hydrazone complexes (BHCs). The prepared BHCs were well characterized using spectroscopic techniques like 1H NMR, 13C NMR and FT-IR. The BHCs showed very good in vitro antidiabetic activity in the α-amylase enzyme inhibitory method and moderate activity in the α-glucosidase inhibitory method. The molecular docking interactions of BHCs were performed against the human pancreatic α-amylase enzyme (1HNY.pdb) and homology model of α-glucosidase (3A4A.pdb) to prove the enzyme inhibitory activity. The BHCs showed very good binding energy, the complex BHB showed 5 numbers of hydrogen bonding interactions with amino acid residues of 1HNY.pdb and BHS showed 5 numbers of hydrogen bonding interactions with 3A4A.pdb. Further, the molecular orbital studies were performed using density functional theory calculations in order to support the docking study.

A series of pyrazole curcumin bisacetamides (4 a-l) were synthesized with excellent yield and in vitro antioxidant, anti-inflammatory and antibacterial activities were studied. These compounds have shown marvelous antioxidant and anti-inflammatory activities towards curcumin and standard drug. The compounds 4 d, 4 j, 4 l, have shown better antibacterial activity than ciprofloxacin and parent curcumin in both gram-positive and gram-negative bacterias. The compounds 4 j, 4 k, and 4 l have exhibited very good activity on methicillin-resistant staphylococcus aureus when compared to standard oxacillin and parent curcumin. Further, the molecular docking studies revealed that the compounds 4 d and 4 l have shown better binding interaction with penicillin binding protein via five hydrogen bond interactions.

A series of new 3-(glycinamido)-benzofuran-2-carboxamide and 3-(β-alanamido)-benzofuran-2-carboxamide derivatives ( 5a – o ) were synthesized for the purpose of developing the new bioactive chemical entities and evaluated for their in vitro antimicrobial, anti-inflammatory and DPPH radical scavenging activities. The synthesized compounds were characterized by NMR, IR, Mass and X-ray crystallographic techniques.

The new chemical entity, water-soluble pyrazole curcumin derivative (PyCurOAc) was designed, synthesized and characterized for the purpose of inhibition of AGE formation. The compound showed an excellent in vitro AGEs inhibition activity than curcumin itself as well as the standard. Further, the AGE inhibition activity was substantiated in vivo using C. elegans as an animal model. The mechanistic investigation for the inhibition of AGEs with PyCurOAc was studied with glod-4 expressions in C. elegans and glucose trapping method. This study suggests that the synthesized compound could be used to treat the formation of AGEs in hyperglycemic nematodes and higher animals.

A green, operationally simple and highly efficient one pot four-component approach for the synthesis of 2-hydroxy-3-((5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)(phenyl)methyl) naphthalene-1,4-dione derivatives has been developed by a domino reaction. Ethyl acetoacetate, aromatic aldehyde, 2-hydroxynaphthaquinoline and phenylhydrazine derivative was used as the reagent and Er(OTf)3 as the catalyst. This approach offers the advantages of clean and simple methodology, short reaction time, no column purification, low environmental impact, simple isolation of product and good yield. The synthesized compounds (5a-o) were screened for in vitro antioxidant and anti-inflammatory activities and the results were compared with standards.

An efficient conversion of carbonyl compounds (aldehydes and ketones) to nitrile, tetrazole, and urea was developed with the use of a POCl3 and sodium azide mixture using a convergent and microwave method. This is the first report on the direct conversion of ketone to urea. The synthesized compounds were characterized by 1H NMR, 13C NMR, mass and IR spectroscopies and were found to be in agreement with reported compounds.

In the present study, three series of dimethylamino curcuminoids viz. 4-phenylaminomethyl curcumin (3a-d), arylidene curcumin (3e) and pyrazole curcumin (3f-i) derivatives have been synthesized and studied for their in vitro anti-inflammatory, antioxidant and antibacterial activities. Synthesized dimethylamino curcuminoid derivatives namely 3d, 3e, 3h and 3i have shown potent anti-inflammatory properties than parent curcumin. Molecular docking interactions of dimethylamino curcuminoids derivatives against cyclooxygenase enzymes (COX-1 and COX-2) were studied.

A new turn-on fluorescent quinolone tetrazole based chemosensor (QT-1) is designed and synthesized which shows high sensitivity and selectivity for Zn2+ ions in aqueous acetonitrile solution. QT-1 probe easily distinguishes Zn2+ ions from Cd2+ ions. Job's plot analysis suggested that the binding of QT-1 and Zn2+ ions is probably a 1:1 stoichiometry. Thus QT-1 can be employed for fluorescent imaging of Zn2+ ions in living cells.

The deposition of aggregates of human islet amyloid polypeptide (hIAPP) has been correlated with the death of β-cells in type II diabetes mellitus. The actual molecular mechanism of cell death remains largely unknown; however, it has been postulated that the process of aggregation from monomeric hIAPP is closely involved. A possible cause of cellular toxicity may be through the disruption of structural integrity of the cell membrane by IAPP. Herein, a water-soluble curcumin derivative, CurDAc, is used to investigate the mitigation of hIAPP aggregation in the absence and presence of lipid membrane.

Isoniazid-hydrazone complexes (IHCs) were synthesized and thoroughly characterized by FT-IR, 1H NMR and 13C NMR spectroscopic techniques. The anti-inflammatory and antidiabetic activities were tested for the IHCs using protein denaturation methods and the α-amylase inhibitory method. The molecular modeling studies for IHCs were investigated and their molecular parameters were calculated using Density Functional Theory methods. The IHCs showed lower band gap and higher electrophilicity index values. Further, molecular docking studies were investigated against the α-amylase enzyme to compare the experimental results. The isoniazid hydrazone-salicylic acid complex (3c) showed five hydrogen bonding interactions with amino acid residues of the α-amylase enzyme (1HNY).

Pyridine-3-carbohydrazide (NIH) crystal is grown by slow evaporation solution growth technique and the single crystal X-ray diffraction experiment confirms cell parameters and space group. The FT-IR and FT-Raman studies are used to identify the functional groups in the compound Nicotinohydrazide. The thermal studies are conducted using thermogravimetric analysis and differential thermal analysis, the UV–Visible transmission spectrum of NIH is recorded within the range of 400–800[Formula: see text]nm. Besides, in order to know the optical properties of the material at molecular level, density functional theory (DFT) has been employed using B3LYP method at 6-[Formula: see text] (d,p). The electric dipole moment and first-order hyperpolarizability are calculated and found to be high. The second-order NLO studies for NIH crystal are done and it is compared with KDP.

The quinaldic acid based charge transfer (CT) complexes with the ionic counterpart of furan (QCFC), thiophene (QCTC) and pyridine-2-carboxylic acid (QCPC) were prepared and successfully characterized by 1H NMR, 13C NMR, FT-IR spectroscopic techniques. In addition, the QCFC was characterized by Dept-135 and 2D NMR (Cosy, HQSC and HMBC) techniques. The electrical conductivity of synthesized CT complexes has also been investigated. The in vitro anti-inflammatory and antidiabetic activities were studied and the results were compared with reference drugs. The QCFC exhibited better anti-inflammatory and antidiabetic activity than QCTC and QCPC. Good stability under physiological conditions was observed for the CT complexes synthesized. The molecular docking studies were also performed with an α-amylase enzyme (1HNY.pdb) to identify the probable binding site of the complexes. All the CT complexes have similar binding score and the QCFC showed 4 hydrogen bonding interactions with α-amylase enzyme. Also, the 3D structure of the complexes was optimized using the Gaussian09 W program and DFT calculations were performed to find the significant regions that are necessary for enzyme inhibition.

Two different series of novel β-ketoamide curcumin analogs enriched in biological activities have been synthesized. The synthesized compounds were screened for their in vitro anti-diabetic and AGEs inhibitory activities and exhibited potent to good anti-diabetic and AGEs inhibitory activities. The molecular docking study was also performed with the α-amylase enzyme.

A series of fifteen new chemical entities, 3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide chalcones (6a-o), were synthesized as new hybrids with enriched biological activities compared to their parent molecules. The compounds were characterized by 1H NMR, 13C NMR, Mass and IR spectral studies. Their antibacterial, anti-inflammatory and antioxidant activities have been evaluated. These compounds showed moderate to good antibacterial, anti-inflammatory and antioxidant activities. The molecular docking analysis was performed with cyclooxygenase enzyme to ascertain the probable binding model.

A series of novel curcumin bisacetamides aiming of enriching their biological activities have been synthesized. The synthesized compounds were screened for their in vitro antioxidant, anti-inflammatory and cytotoxic activities. All the compounds exhibited potent to good anti-inflammatory, antioxidant and noteworthy cytotoxic activities.

An efficient synthetic procedure has been achieved for selective synthesis of 1,5-disubstituted tetrazoles and diaryl ureas from secondary amides in situ in the presence of NaN 3 and POCl 3 as solvent, both by conventional and microwave methods. The reaction conditions were optimized to yield selectively either tetrazoles or urea derivatives from reasonable to excellent yields. These conversions have been tested and verified with various secondary amide precursors. The synthesized compounds were characterized by 1 H NMR, 13 C NMR and ESI-MS spectroscopic techniques.