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The present communication deals with the adsorption of tyramine neurotransmitter over the surface of pristine, Boron (B) and Silicon (Si) doped fullerenes. Density functional theory (DFT) calculations have been used to investigate tyramine adsorption on the surface of fullerenes in terms of stability, shape, work function, electronic characteristics, and density of state spectra. The most favourable adsorption configurations for tyramine have been computed to have adsorption energies of − 1.486, − 30.889, and − 31.166 kcal/mol, respectively whereas for the rest three configurations, it has been computed to be − 0.991, − 6.999, and − 8.796 kcal/mol, respectively. The band gaps for all six configurations are computed to be 2.68, 2.67, 2.06, 2.17, 2.07, and 2.14 eV, respectively. The band gap of pristine, B and Si doped fullerenes shows changes in their band gaps after adsorption of tyramine neurotransmitters. However, the change in band gaps reveals more in B doped fullerene rather than pristine and Si doped fullerenes. The change in band gaps of B and Si doped fullerenes leads a change in the electrical conductivity which helps to detect tyramine. Furthermore, natural bond orbital (NBO) computations demonstrated a net charge transfer of 0.006, 0.394, and 0.257e from tynamine to pristine, B and Si doped fullerenes. [ABSTRACT FROM AUTHOR]

In this study, the interaction between the neurotransmitter epinephrine and small gold nanoclusters (Au n NCs) with n = 6, 8, and 10 is described by density functional theory calculations. The interaction of Au 6 , Au 8 , and Au 10 nanoclusters with epinephrine is governed by Au-X (X = N and O) anchoring bonding and Au···H-X conventional hydrogen bonding. The interaction mechanism of epinephrine with gold nanoclusters is investigated in terms of electronic energy and geometrical properties. The adsorption energy values for the most favorable configurations of Au 6 NC@epinephrine, Au 8 NC@epinephrine, and Au 10 NC@epinephrine were calculated to be -17.45, -17.86, and -16.07 kcal/mol, respectively, in the gas phase. The results indicate a significant interaction of epinephrine with Au n NCs and point to the application of the biomolecular complex Au n NC@epinephrine in the fields of biosensing, drug delivery, bioimaging, and other applications. In addition, some important electronic properties, namely, the energy gap between HOMO and LUMO, the Fermi level, and the work function, were computed. The effect of aqueous media on adsorption energy and electronic parameters for the most favorable configurations was also studied to explore the influence of physical biological conditions., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

The interaction of tyramine neurotransmitter with silver nano-particle (Ag 6 ) cluster is explored in terms of the molecular structure, electronic properties and NBO analysis of tyramine-AgNPs bio-molecular conjugate. The adsorption mechanism of tyramine onto the Ag 6 cluster has been investigated through computing of the electronic and geometrical properties in addition to the adsorption energies in various possible configurations. The magnitude of adsorption energy corresponding to the most favorable tyramine-Ag 6 bio-molecular conjugate has been computed to be - 14.36 kcal/mol in the gas phase, which infers a good adsorption of tyramine with AgNPs cluster suggesting the practical applications of tyramine-AgNPs bio-molecular conjugates in bio-sensing, drug delivery, bio-imaging and other applications. Different electronic properties such as the energy gap of HOMO-LUMO, Fermi level and work function have been investigated in detail. Moreover, the effect of aqueous media on adsorption energy and electronic properties of the most favorable tyramine-AgNPs bio-molecular conjugate is investigated in order to understand the impact of the real biological situation., (© 2023. The Author(s).)

To minimize the usage of non-renewable resources and to maintain a sustainable environment, the exploitation of green nanobiopolymers should be enhanced. Biopolymers are generally developed from various microorganisms and plants in the specified condition. This review article discusses the current advances and trends of biopolymers, particularly in the arena of nanotechnology. In addition, discussion on various synthesis steps and structural characterization of green polymer materials like cellulose, chitin, and lignin is also encompassed. This article aims to coordinate the most recent outputs and possible future utilization of nanobiopolymers to the ecosystem with negligible effects by promoting the utilities of polymeric materials like polycaprolactones, starch, and nanocellulose. Additionally, strategic modification of cellulose into nanocellulose via rearrangement of the polymeric compound to serve various industrial and medical purposes has also been highlighted in the review. Specifically, the process of nanoencapsulation and its advancements in terms of nutritional aspects was also presented. The potential utility of green nanobiopolymers is one of the best cost-effective alternatives concerning circular economy and thereby helps to maintain sustainability., Competing Interests: The authors declare no conflict of interest for this work., (This journal is © The Royal Society of Chemistry.)

Assessment of protective or harmful T cell response induced by any antigenic epitope is important in designing any immunotherapeutic molecule. The understanding of cytokine induction potential also helps us to monitor antigen-specific cellular immune responses and rational vaccine design. The classical immunoinformatics tools served well for prediction of B cell and T cell epitopes. However, in the last decade, the prediction algorithms for T cell epitope inducing specific cytokines have also been developed and appreciated in the scientific community. This review summarizes the current status of such tools, their applications, background algorithms, their use in experimental setup and functionalities available in the tools/web servers., (© The Author(s) 2022. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.)