DFT simulated Quercetin imprinted polymer: Selective recovery of Quercetin from onion solid waste.

Onion peels (OP) are byproduct of food processing industries that poses economic and environmental challenges. However, being rich source of bioactive compounds like Quercetin (Qt), a polyphenolic antioxidant with potential health benefits, harnessing value from such waste can imbibe sustainable practices and protect environment. With this view, the present study targets selective recovery of Qt from OP waste using rationally designed molecularly imprinted polymer (MIP).

Tumor cell type and gene marker identification by single layer perceptron neural network on single-cell RNA sequence data.

Tumors have drawn increasing attention recently because of their heterogeneous interior structures. Particularly, single-cell RNA (scRNA) mechanics have made important contributions to the field of tumor research. To investigate the cell types and identify similar types of gene markers present inside a tumor, machine learning classifier, optimization, and neural network models were applied to scRNA sequencing data.

A review on versatile applications of biomaterial/polycationic chitosan: An insight into the structure-property relationship.

Chitosan is a versatile and generous biopolymer obtained by alkaline deacetylation of naturally occurring chitin, the second most abundant biopolymer after cellulose. The excellent physicochemical properties of polycationic chitosan are attributed to the presence of varied functional groups such as amino, hydroxyl, and acetamido groups enabling researchers to tailor the structure and properties of chitosan by different methods such as crosslinking, grafting, copolymerization, composites, and molecular imprinting techniques. The prepared derivatives have diverse applications in the food industry, water treatment, cosmetics, pharmaceuticals, agriculture, textiles, and biomedical applications.

An improved Fuzzy based GWO algorithm for predicting the potential host receptor of COVID-19 infection.

Coronavirus disease (COVID-19) is caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) and has infected millions worldwide. SARS-CoV-2 spike protein uses Angiotensin-converting enzyme 2 (ACE2) and Transmembrane serine protease 2 (TMPRSS2) for entering and fusing the host cell membrane. However, interaction with spike protein receptors and protease processing are not the only factors determining coronaviruses' entry.

Valorization of potato peel waste: Recovery of p-hydroxy benzoic acid (antioxidant) through molecularly imprinted solid-phase extraction.

Solid waste management of the potato peels, generated during the processing of potatoes, can be done sustainably by adding value to the peel waste. Peels contains polyphenols, which serve as a defense mechanism against foreign pathogens in plants and have a variety of pharmacological properties such as antioxidant and anti-carcinogenic properties. However, specific segregation of any one polyphenol from waste can be challenging due to its complex matrix and low concentration of the targeted polyphenol.

Single document text summarization addressed with a cat swarm optimization approach.

The availability of a tremendous amount of online information bringing about a broad interest in extracting relevant information in a compact and meaningful way, prompted the need for automatic text summarization. Hence, in the proposed system, the automated text summarization has been considered as an extractive single-document summarization problem, and a Cat Swarm Optimization (CSO) algorithm-based approach is proposed to solve it, whose objective is to generate good summaries in terms of content coverage, informative, anti-redundancy, and readability. In this work, input documents are pre-processed first.

ZrO@chitosan composite for simultaneous photodegradation of three emerging contaminants and antibacterial application.

Emerging contaminants (ECs) are often detected in water bodies due to their prevalent use combined with inefficiency of the conventional wastewater treatment plants for their complete removal. Elimination of ECs using photocatalysis as a tertiary treatment can be a sustainable option for the reuse wastewater. Reported herewith is a photocatalyst, chitosan-based zirconia hybrid composite (ZrOCTS-HC) for the individual/ simultaneous degradation of multiple ECs like Congo red (CR), Methyl orange (MO) and 4-hydroxybenzoic acid (4-HA) under visible light irradiation.

Antioxidant analysis of ultra-fast selectively recovered 4-hydroxy benzoic acid from fruits and vegetable peel waste using graphene oxide based molecularly imprinted composite.

Food processing industries generate 25-30% of fruit and vegetable peel (F&VP) waste of the total produce, which are rich in polyphenolic antioxidants (PA). Sustainable solution for the above waste can be its valorization for the recovery of PA, often used as natural preservative. Present work reports rationally designed graphene oxide-based molecularly imprinted composites (GOMIPs) using ionic liquid 1-allyl-3-octylimidazolium chloride (A) as a green functional monomer for selective recovery of PA 4-Hydroxy benzoic acid (4HA) from F&VP/pomegranate peel (PGP) waste.

Hydrogen bond design principles.

Hydrogen bonding principles are at the core of supramolecular design. This overview features a discussion relating molecular structure to hydrogen bond strengths, highlighting the following electronic effects on hydrogen bonding: electronegativity, steric effects, electrostatic effects, π-conjugation, and network cooperativity. Historical developments, along with experimental and computational efforts, leading up to the birth of the hydrogen bond concept, the discovery of nonclassical hydrogen bonds (C-H…O, O-H…π, dihydrogen bonding), and the proposal of hydrogen bond design principles (e.

Self-assembling purine and pteridine quartets: how do π-conjugation patterns affect resonance-assisted hydrogen bonding?

Computed association strengths for 43 purine and pteridine quartets (38 to 100 kcal mol) show excellent linear correlation with π-conjugation gain in the assembled monomers (r = 0.965). Even quartets having the same secondary electrostatic interactions can display very different association strengths depending on the π-conjugation patterns of the monomeric units.

Ground State Destabilization in Uracil DNA Glycosylase: Let's Not Forget "Tautomeric Strain" in Substrates.

Enzymes like uracil DNA glycosylase (UDG) can achieve ground state destabilization, by polarizing substrates to mimic rare tautomers. On the basis of computed nucleus independent chemical shifts, NICS(1), and harmonic oscillator model of electron delocalization (HOMED) analyses, of quantum mechanics (QM) and quantum mechanics/molecular mechanics (QM/MM) models of the UDG active site, uracil is strongly polarized when bound to UDG and resembles a tautomer >12 kcal/mol higher in energy. Natural resonance theory (NRT) analyses identified a dominant O2 imidate resonance form for residue bound 1-methyl-uracil.

Autophagy-independent induction of LC3B through oxidative stress reveals its non-canonical role in anoikis of ovarian cancer cells.

Cancer cells display abnormal redox metabolism. Autophagy, anoikis and reactive oxygen species (ROS) play a regulatory role during metastasis. LC3 is a well-known essential molecule for autophagy.

Antimicrobial potentiality of actinobacteria isolated from two microbiologically unexplored forest ecosystems of Northeast India.

Background: Actinobacteria are often known to be great producers of antibiotics. The rapid increase in the global burden of antibiotic-resistance with the concurrent decline in the discovery of new antimicrobial molecules necessitates the search for novel and effective antimicrobial metabolites from unexplored ecological niches. The present study investigated the antimicrobial producing actinobacterial strains isolated from the soils of two microbiologically unexplored forest ecosystems, viz.

Structure-Based Kinase Profiling To Understand the Polypharmacological Behavior of Therapeutic Molecules.

Several drugs elicit their therapeutic efficacy by modulating multiple cellular targets and possess varied polypharmacological actions. The identification of the molecular targets of a potent bioactive molecule is essential in determining its overall polypharmacological profile. Experimental procedures are expensive and time-consuming.

A Cu(ii)-MOF capable of fixing CO from air and showing high capacity H and CO adsorption.

A porous Cu(ii)-MOF shows an adsorption of 6.6 wt% of H at 77 K and 62 bar and a very high 60 wt% of CO at 298 K and 32 bar. When air is bubbled into a suspension of the activated MOF in the presence of different epoxides at room temperature, the CO in air is readily converted into the corresponding cyclic carbonates.

Change in optoelectronic properties of ExBox on functionalization and guest encapsulation.

The impact of functionalization as well as guest encapsulation on the optoelectronic properties of the ExBox moiety has been investigated with the aid of density functional theory (DFT) based calculations. To this end, three functionalized variants of the ExBox moiety have been modelled in silico, viz. NH-ExBox-F, CN-ExBox-NH and NO-ExBox-NH, whereas coronene (Cor), B-doped coronene (BCor), N-doped coronene (NCor), tetrathiafulvalene (TTF), biphenyl (BiPh), tetracyanoethylene (TCNE) and tetracyanoquinodimethane (TCNQ) molecules have been employed as guests.

Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels-Alder Reactions within ExBox and CB[7].

The impact of geometrical confinement on the thermodynamic as well as kinetic aspects of a model cycloaddition reaction between 1,3-butadiene and ethylene have been investigated based on density functional theory calculations. To this end, organic hosts ExBox and cucurbit[7]uril (CB[7]) were used to impose confinement effects on the reactants, transition state (TS), and product involved in the reaction. The results suggest that the shape of the host and thereby the nature of the confining regime dictates the thermodynamic outcome of the reaction.

Can multidetector CT detect the site of gastrointestinal tract injury in trauma? - A retrospective study.

Purpose: We aimed to assess the performance of computed tomography (CT) in localizing site of traumatic gastrointestinal tract (GIT) injury and determine the diagnostic value of CT signs in site localization.

Methods: CT scans of 97 patients with surgically proven GIT or mesenteric injuries were retrospectively reviewed by radiologists blinded to surgical findings. Diagnosis of either GIT or mesenteric injuries was made.

Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differences.

In this work, a detailed quantum chemical study of the mechanism of [Ni(bdt)(dppf)] (Ni(II)L) catalyzed hydrogen formation [A. Gan, T. L.

Host-guest interactions in ExBox4+.

The host-guest interaction between poly aromatic hydrocarbon/azine and the newly synthesized ExBox(4+) complex is studied with the help of density functional theory. The solvent-phase interaction energy is found to decrease with gradual substitution of methine groups (=CH-) from the six-membered ring of guest molecules with N atoms in the resultant azine@ExBox(4+) complex. The nature of the binding interaction is studied with the help of newly developed noncovalent interaction (NCI) plot program package along with energy decomposition analysis and charge decomposition analysis.

Gas storage potential of ExBox⁴⁺ and its Li-decorated derivative.

The newly synthesized compound ExBox(4+) is investigated for possible gas storage ability. The presence of high charge as well as aromatic rings which are some of the anticipated criteria for favorable gas storage makes ExBox(4+) a promising compound for gas adsorption. Considering the two important problems being faced by humankind, viz.

Improved chemosensitivity in cervical cancer to cisplatin: synergistic activity of mahanine through STAT3 inhibition.

Toxicity reduction of cisplatin is necessary for improved treatment of cancer. Here we have demonstrated the synergistic growth-inhibitory effect of cisplatin on cervical cancer cells in-combination with a nontoxic herbal carbazole alkaloid, mahanine. Mahanine enhanced cisplatin-induced apoptosis and reduced its effective concentration ∼5-8 folds.

Mahanine synergistically enhances cytotoxicity of 5-fluorouracil through ROS-mediated activation of PTEN and p53/p73 in colon carcinoma.

5-Fluorouracil (5-FU) alone or in combination with other drugs is the main basis of chemotherapeutic treatment in colorectal cancer although patients with microsatellite instability generally show resistance to 5-FU treatment. The present investigation is focussed on the mechanistic insight of a pure herbal carbazole alkaloid, mahanine, as a single or in combination with 5-FU in colon cancer. We demonstrated that mahanine-induced apoptosis involved reactive oxygen species (ROS)-mediated nuclear accumulation of PTEN and its interaction with p53/p73.