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.

Human activity recognition in artificial intelligence framework: a narrative review.

Human activity recognition (HAR) has multifaceted applications due to its worldly usage of acquisition devices such as smartphones, video cameras, and its ability to capture human activity data. While electronic devices and their applications are steadily growing, the advances in Artificial intelligence (AI) have revolutionized the ability to extract deep hidden information for accurate detection and its interpretation. This yields a better understanding of rapidly growing acquisition devices, AI, and applications, the three pillars of HAR under one roof. There are many review articles published on the general characteristics of HAR, a few have compared all the HAR devices at the same time, and few have explored the impact of evolving AI architecture. In our proposed review, a detailed narration on the three pillars of HAR is presented covering the period from 2011 to 2021. Further, the review presents the recommendations for an improved HAR design, its reliability, and stability. Five major findings were: (1) HAR constitutes three major pillars such as devices, AI and applications; (2) HAR has dominated the healthcare industry; (3) Hybrid AI models are in their infancy stage and needs considerable work for providing the stable and reliable design. Further, these trained models need solid prediction, high accuracy, generalization, and finally, meeting the objectives of the applications without bias; (4) little work was observed in abnormality detection during actions; and (5) almost no work has been done in forecasting actions. We conclude that: (a) HAR industry will evolve in terms of the three pillars of electronic devices, applications and the type of AI. (b) AI will provide a powerful impetus to the HAR industry in future. Supplementary Information: The online version contains supplementary material available at 10.1007/s10462-021-10116-x.

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.

In Silico Identification of Mimicking Molecules as Defense Inducers Triggering Jasmonic Acid Mediated Immunity against Alternaria Blight Disease in Brassica Species.

Alternaria brassicae and Alternaria brassicicola are two major phytopathogenic fungi which cause Alternaria blight, a recalcitrant disease on Brassica crops throughout the world, which is highly destructive and responsible for significant yield losses. Since no resistant source is available against Alternaria blight, therefore, efforts have been made in the present study to identify defense inducer molecules which can induce jasmonic acid (JA) mediated defense against the disease. It is believed that JA triggered defense response will prevent necrotrophic mode of colonization of Alternaria brassicae fungus. The JA receptor, COI1 is one of the potential targets for triggering JA mediated immunity through interaction with JA signal. In the present study, few mimicking compounds more efficient than naturally occurring JA in terms of interaction with COI1 were identified through virtual screening and molecular dynamics simulation studies. A high quality structural model of COI1 was developed using the protein sequence of Brassica rapa. This was followed by virtual screening of 767 analogs of JA from ZINC database for interaction with COI1. Two analogs viz. ZINC27640214 and ZINC43772052 showed more binding affinity with COI1 as compared to naturally occurring JA. Molecular dynamics simulation of COI1 and COI1-JA complex, as well as best screened interacting structural analogs of JA with COI1 was done for 50 ns to validate the stability of system. It was found that ZINC27640214 possesses efficient, stable, and good cell permeability properties. Based on the obtained results and its physicochemical properties, it is capable of mimicking JA signaling and may be used as defense inducers for triggering JA mediated resistance against Alternaria blight, only after further validation through field trials.