Sulfonamide functionalized silica nano-composite: characterization and fluorescence "turn-on" detection of Fe3+ ions in aqueous samples.

We have synthesized novel sulfonamide-based nano-composite (SAN) for selective and sensitive detection of Fe3+ ions in aqueous samples. Morphological characterization of SAN was carried out with TGA, FT-IR, UV-Vis, ninhydrin assay, FE-SEM, pXRD, BET, EDX, and elemental analysis. The sensing nature, effect of pH, sensor concentration and response time analysis were accomplished with the help of emission spectral studies and SAN was assessed as "turn-on" emission detector for the biologically important Fe3+ ions. Here, the LOD and LOQ were computed to be 26.68 nM and 88.93 nM, respectively, and it was found to be much lower than the permissible limit of Fe3+ ions in drinking water. The accuracy of the sensor (SAN) was determined by testing the aqueous samples spiked with known concentrations of Fe3+ ions and results demonstrated 98.00-99.66% recovery, which made SAN a reliable, selective and sensitive chemosensor for the quantification of Fe3+ ions in fully aqueous media.

3-Hydroxy-3-alkylindolin-2-ones: regioselective synthesis, molecular docking and nematicidal studies against Meloidogyne incognita.

Regioselective nucleophilic addition of unsubstituted isatin (1) was carried out for the synthesis of pharmaceutically and to be agrochemically important 3-hydroxy-3-akylindolin-2-ones (3a-f) using discrete nucleophiles via generation of Grignard reagent. The synthesized derivatives were characterized by spectral techniques and were evaluated for nematicidal activity against Meloidogyne incognita. The nematicidal assay revealed that 1-ethyl-3-hydroxyindolin-2-one (3a) exhibited potent nematicidal activity against M. incognita. The most active member (3a) exhibited reasonably good ovicidal (LC50 = 0.077 mg/mL) and larvicidal activity (LC50 = 0.058 mg/mL), respectively. In support of the nematicidal activity, molecular docking of isatin (1) and its derivatives (3a-f) was performed using three parasitic proteins viz., carboxylic ester hydrolase, cytochrome c oxidase and aspartyl protease which revealed maximum interaction with amino acid residues Tyr 356, Tyr 170, Glu 238, Glu 327, Arg 271, Arg 112, Ser 29, Ser 31, Ser 368, Asn 115, Leu 326 and His 51 which act as supporting factors for compounds to curb the parasite.

Pyrrolo[2,1-f][1,2,4]triazine: a promising fused heterocycle to target kinases in cancer therapy.

Cancer is the second leading cause of death worldwide responsible for about 10 million deaths per year. To date several approaches have been developed to treat this deadly disease including surgery, chemotherapy, radiation therapy, hormonal therapy, targeted therapy, and synthetic lethality. The targeted therapy refers to targeting only specific proteins or enzymes that are dysregulated in cancer rather than killing all rapidly dividing cells, has gained much attention in the recent past. Kinase inhibition is one of the most successful approaches in targeted therapy. As of 30 March 2021, FDA has approved 65 small molecule protein kinase inhibitors and most of them are for cancer therapy. Interestingly, several kinase inhibitors contain one or more fused heterocycles as part of their structures. Pyrrolo[2,1-f][1,2,4]triazine is one the most interesting fused heterocycle that is an integral part of several kinase inhibitors and nucleoside drugs viz. avapritinib and remdesivir. This review articles focus on the recent advances made in the development of kinase inhibitors containing pyrrolo[2,1-f][1,2,4]triazine scaffold.

N-alkyl isatin derivatives: Synthesis, nematicidal evaluation and protein target identifications for their mode of action.

Meloidogyne incognita is an economically dominant pathogen infesting a wide range of crops curbing their growth and productivity. Deregistration of frontline nematicides has necessitated exploration of innovative and novel class of structurally diverse nematicides with streamlined activity. In this context, N-alkylated derivatives of isatin known for their remarkable biological profile were synthesized, characterized and evaluated in vitro for their antinemic character followed by in silico studies for their mode of action and toxicological studies for their fitness as agrochemical. The antinemic evaluation was carried by egg hatch inhibition and juvenile mortality and its effect on egg hatching. Compounds 1 and 2a exhibited nematicidal potential and significantly decreased egg hatching and increased juvenile mortality. For egg hatch inhibition LC50 and LC95 values for 1 were found to be 0.125 and 1.380 mg/ml and for compound 2a, 0.457 and 8.511 mg/ml respectively. For juvenile mortality LC50 and LC95 values for 1 were found to be 0.109 and 0.776 mg/ml and for 2a, 0.190 and 1.380 mg/ml respectively. For insights into the mode of action of the synthesized molecules, in silico studies for the targeted effects were conducted which revealed novel interaction with pathogenic protein - Aspartyl protease. Computational studies on the drug-ability and potential toxicity of the selected compounds revealed they belonged to class IV and are safe. With good reasons, our compounds hold value for their exploration in agrochemical industry and thus, this study identifies a new scaffold with useful level of nematicidal activity for its use in agriculture industry.

Hazard identification of endocrine-disrupting carcinogens (EDCs) in relation to cancers in humans.

Endocrine disrupting chemicals or carcinogens have been known for decades for their endocrine signal disruption. Endocrine disrupting chemicals are a serious concern and they have been included in the top priority toxicants and persistent organic pollutants. Therefore, researchers have been working for a long time to understand their mechanisms of interaction in different human organs. Several reports are available about the carcinogen potential of these chemicals. The presented review is an endeavor to understand the hazard identification associated with endocrine disrupting carcinogens in relation to the human body. The paper discusses the major endocrine disrupting carcinogens and their potency for carcinogenesis. It discusses human exposure, route of entry, carcinogenicity and mechanisms. In addition, the paper discusses the research gaps and bottlenecks associated with the research. Moreover, it discusses the limitations associated with the analytical techniques for detection of endocrine disrupting carcinogens.

Bioengineering of biowaste to recover bioproducts and bioenergy: A circular economy approach towards sustainable zero-waste environment.

The inevitable need for waste valorisation and management has revolutionized the way in which the waste is visualised as a potential biorefinery for various product development rather than offensive trash. Biowaste has emerged as a potential feedstock to produce several value-added products. Bioenergy generation is one of the potential applications originating from the valorisation of biowaste. Bioenergy production requires analysis and optimization of various parameters such as biowaste composition and conversion potential to develop innovative and sustainable technologies for most effective utilization of biowaste with enhanced bioenergy production. In this context, feedstocks, such as food, agriculture, beverage, and municipal solid waste act as promising resources to produce renewable energy. Similarly, the concept of microbial fuel cells employing biowaste has clearly gained research focus in the past few decades. Despite of these potential benefits, the area of bioenergy generation still is in infancy and requires more interdisciplinary research to be sustainable alternatives. This review is aimed at analysing the bioconversion potential of biowaste to renewable energy. The possibility of valorising underutilized biowaste substrates is elaborately presented. In addition, the application and efficiency of microbial fuel cells in utilizing biowaste are described in detail taking into consideration of its great scope. Furthermore, the review addresses the significance bioreactor development for energy production along with major challenges and future prospects in bioenergy production. Based on this review it can be concluded that bioenergy production utilizing biowaste can clearly open new avenues in the field of waste valorisation and energy research. Systematic and strategic developments considering the techno economic feasibilities of this excellent energy generation process will make them a true sustainable alternative for conventional energy sources.

Synthesis and antiviral activity of diverse heterocyclic scaffolds.

Heterocyclic moieties form a major part of organic chemistry as they are widely distributed in nature and have wide scale practical applications ranging from extensive clinical use to diverse fields such as medicine, agriculture, photochemistry, biocidal formulations, and polymer science. By virtue of their therapeutic properties, they could be employed in combating many infectious diseases. Among the common infectious diseases, viral infections are of great public health importance worldwide. Thus, there is an urgent need for the discovery and development of antiviral drugs and clinical methods to prevent various viral infections so as to increase the life expectancy. This review presents the comprehensive overview of the synthesis and antiviral activity of different heterocyclic compounds 2015 onwards, which aids in present knowledge and helps the researchers and other stakeholders to explore their field.

Barbiturates: A Review of Synthesis and Antimicrobial Research Progress.

BACKGROUND: Barbituric acid and its derivatives have gained significant attention for several years as an indispensable class of compounds in the pharmaceutical industry due to their various biological activities, such as anticonvulsants, hypnotics, anti-diabetic, antiviral, anti-AIDS, anti-cancer, anti-microbial, and antioxidant, etc. A plethora of studies has shed light on the properties, synthesis, and reactivity of these compounds. The depiction of multiple biological activities by barbiturates compelled us, and by virtue of which herein we have mediated over the progress of synthesis of numerous kinds of compounds derived from barbituric acid with well-known and typical examples from 2016 to the present. OBJECTIVES: This review focuses on the advancements in methods of synthesis of barbituric acid derivatives and their applications as antimicrobial agents. CONCLUSION: This review will help future researchers to analyze the previous studies and explore new compounds for the development of efficient antimicrobial drugs.

Virtual screening, molecular dynamics and binding energy-MM-PBSA studies of natural compounds to identify potential EcR inhibitors against Bemisia tabaci Gennadius.

Whitefly (Bemisia tabaci Gennadius) is a hemipteran phyto polyphagous sucking insect pest which is an important pest of cotton that causes economic losses to the crop by reducing its yield and quality. Ecdysteroids such as 20-hydroxy ecdysone (20-E), play a significant role in larval moulting, development, and reproduction in pterygota insects. Receptor of 20-E, that is Ecdysone Receptor (BtEcR) of Bemisia tabaci has been targeted to prevent fundamental developmental processes. To identify potent inhibitors of BtEcr, 98,072 natural compounds were retrieved from ZINC database. A structure-based virtual screening of these compounds was performed for evaluating their binding affinity to BtEcR, and top two compounds (ZINC08952607 and ZINC04264850) selected based on lowest binding energy. Molecular dynamics simulation (MDS) study was performed for analyzing the dynamics and stability of BtEcR and top-scoring ligand-BtEcR complexes at 50 ns. Besides, g_mmpbsa tool was also used to calculate and analyse the binding free energy of BtEcR-ligand complexes. Compounds ZINC08952607 and ZINC04264850 had shown a binding free energy of -170.156 kJ mol-1 and -200.349 kJ mol-1 in complex with BtEcR respectively. Thus, these compounds can be utilized as lead for the development of environmentally safe insecticides against the whitefly.

Fluorescence Based Comparative Sensing Behavior of the Nano-Composites of SiO2 and TiO2 towards Toxic Hg2+ Ions.

We have synthesized sulfonamide based nano-composites of SiO2 and TiO2 for selective and sensitive determination of toxic metal ion Hg2+ in aqueous medium. Nano-composites (11) and (12) were morphologically characterized with FT-IR, solid state NMR, UV-vis, FE SEM, TEM, EDX, BET, pXRD and elemental analysis. The comparative sensing behavior, pH effect and sensor concentrations were carried out with fluorescence signaling on spectrofluorometer and nano-composites (11) and (12), both were evaluated as "turn-on" fluorescence detector for the toxic Hg2+ ions. The LODs were calculated to be 41.2 and 18.8 nM, respectively of nano-composites (11) and (12). The detection limit of TiO2 based nano-composites was found comparatively lower than the SiO2 based nano-composites.

Novel Derivatives of Nicotinic Acid as Promising Anticancer Agents.

BACKGROUND: Cancer has become the second leading cause of death worldwide. Despite of the availability of significant number of anticancer agents, cancer is still incurable especially at the last stages. Remarkable targets for anticancer research and drug discovery are heterocyclic compounds, and among them, superior effect has been shown by the nitrogen containing compounds than non-nitrogen containing compounds. Nicotinic acid, a nitrogen containing moiety and its derivatives have gained an immense importance in the development of anticancer drugs owing to the wide variety of biological properties displayed by them. OBJECTIVE: The objective of this review is to provide researchers the information about various synthetic approaches used for the synthesis of anticancer drugs of nicotinic acid from 2001 onwards and to reveal their application and importance in the treatment of this dreadful disease. CONCLUSION: As indicated by this review, considerable work has been done in terms of synthesis and investigation of anticancer potential of nicotinamide derivatives. The information provided in this article may be of great value for the researchers seeking to develop efficient anticancer drugs.

Recent Developments in the Synthesis and Antimicrobial Activity of Indole and its Derivatives.

BACKGROUND: Heterocyclic compounds containing nitrogen have been known to possess a very important role in the field of medicinal chemistry. Indole and its derivatives displayed a wide range of biological properties such as anti-inflammatory, analgesic, anti-microbial, anti-convulsant, antidepressant, anti-diabetic, antihelmintic and anti-allergic activities etc. The diverse biological activities exhibited by compounds containing indole moiety has provided the impetus to explore its anti-microbial activity in order to save the valuable life of patients. OBJECTIVE: The review focuses on the advances in the synthesis of indole derivatives and antimicrobial properties exhibited by them. CONCLUSION: A great deal of work has been done in order to synthesize indole derivatives and to evaluate antimicrobial potential, as indicated by the review. The information provided in this article may be helpful for the researchers for the development of efficient antimicrobial drugs.