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Green Chemistry for the Synthesis and Extraction of Bioactive Molecules

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 5100

Special Issue Editor

Istituto per lo Studio dei Materiali Nanostrutturati, Consiglio Nazionale delle Ricerche, Via ugo La Malfa 153, 90146 Palermo, Italy
Interests: renewable energy and photovoltaics; catalytic and photocatalytic materials; biomass conversion
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Bioactive molecules, of both synthetic and natural origin, are the key ingredients of drugs, cosmetics, nutraceuticals, supplements, and functional food. Advanced, green synthetic and extraction processes and technologies for the sustainable production of large volumes of bioactive compounds are increasingly replacing the conventional processes used by the chemical industry to manufacture these functional products.

Modern technologies for the extraction of natural bioactives from plants, microorganisms, and marine organisms minimize solvent and energy consumption. Toxic solvents, furthermore, can no longer be employed. Non-toxic solvents, preferably of natural origin, are replacing oil-derived solvents, which have been used for more than a century. In the shift from oil to biomass as the new raw material of the chemical industry, the use of biowaste as a source of bioactive compounds is also highly desirable. 

Regarding synthetic organic chemistry, new chemo- and biocatalytic processes for the production of bioactives are now widely used for the manufacture of vitamins, drugs, cosmetics, and agrochemical and nutraceutical ingredients. This research field is being actively investigated.

The industrial application of new green synthetic and natural product extraction technologies, however, requires economic viability. In this respect, continuous and intensified flow chemistry processes allow the economically convenient uptake of new catalytic routes both in industrially developed and developing economies.

Aiming to host important contributions on recent advancements in the green synthesis and extraction of bioactive molecules and their precursors, this Special Issue seeks contributions from both mature and early-career scientists who will also greatly benefit from the open access nature of the published studies.

Dr. Rosaria Ciriminna
Guest Editor

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • natural bioactive compounds
  • green chemistry
  • green extraction
  • heterogeneous catalysis
  • biocatalysis
  • photocatalysis
  • organocatalysis
  • electrocatalysis
  • green solvents
  • biomass valorization
  • circular economy

Published Papers (2 papers)

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Research

23 pages, 5527 KiB  
Article
A General Use QSAR-ARX Model to Predict the Corrosion Inhibition Efficiency of Drugs in Terms of Quantum Mechanical Descriptors and Experimental Comparison for Lidocaine
Int. J. Mol. Sci. 2022, 23(9), 5086; https://doi.org/10.3390/ijms23095086 - 03 May 2022
Cited by 11 | Viewed by 2770
Abstract
A study of 250 commercial drugs to act as corrosion inhibitors on steel has been developed by applying the quantitative structure-activity relationship (QSAR) paradigm. Hard-soft acid-base (HSAB) descriptors were used to establish a mathematical model to predict the corrosion inhibition efficiency (IE%) of [...] Read more.
A study of 250 commercial drugs to act as corrosion inhibitors on steel has been developed by applying the quantitative structure-activity relationship (QSAR) paradigm. Hard-soft acid-base (HSAB) descriptors were used to establish a mathematical model to predict the corrosion inhibition efficiency (IE%) of several commercial drugs on steel surfaces. These descriptors were calculated through third-order density-functional tight binding (DFTB) methods. The mathematical modeling was carried out through autoregressive with exogenous inputs (ARX) framework and tested by fivefold cross-validation. Another set of drugs was used as an external validation, obtaining SD, RMSE, and MSE, obtaining 6.76%, 3.89%, 7.03%, and 49.47%, respectively. With a predicted value of IE% = 87.51%, lidocaine was selected to perform a final comparison with experimental results. By the first time, this drug obtained a maximum IE%, determined experimentally by electrochemical impedance spectroscopy measurements at 100 ppm concentration, of about 92.5%, which stands within limits of 1 SD from the predicted ARX model value. From the qualitative perspective, several potential trends have emerged from the estimated values. Among them, macrolides, alkaloids from Rauwolfia species, cephalosporin, and rifamycin antibiotics are expected to exhibit high IE% on steel surfaces. Additionally, IE% increases as the energy of HOMO decreases. The highest efficiency is obtained in case of the molecules with the highest ω and ΔN values. The most efficient drugs are found with pKa ranging from 1.70 to 9.46. The drugs recurrently exhibit aromatic rings, carbonyl, and hydroxyl groups with the highest IE% values. Full article
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19 pages, 5084 KiB  
Article
4-Phenylcoumarin (4-PC) Glucoside from Exostema caribaeum as Corrosion Inhibitor in 3% NaCl Saturated with CO2 in AISI 1018 Steel: Experimental and Theoretical Study
Int. J. Mol. Sci. 2022, 23(6), 3130; https://doi.org/10.3390/ijms23063130 - 15 Mar 2022
Cited by 2 | Viewed by 1763
Abstract
The corrosion inhibition of 5-O-β-D-glucopyranosyl-7-methoxy-3′,4′-dihydroxy-4-phenylcoumarin (4-PC) in AISI 1018 steel immersed in 3% NaCl + CO2 was studied by electrochemical impedance spectroscopy (EIS). The results showed that, at just 10 ppm, 4-PC exerted protection against corrosion with ղ [...] Read more.
The corrosion inhibition of 5-O-β-D-glucopyranosyl-7-methoxy-3′,4′-dihydroxy-4-phenylcoumarin (4-PC) in AISI 1018 steel immersed in 3% NaCl + CO2 was studied by electrochemical impedance spectroscopy (EIS). The results showed that, at just 10 ppm, 4-PC exerted protection against corrosion with ղ = 90% and 97% at 100 rpm. At static conditions, the polarization curves indicated that, at 5 ppm, the inhibitor presented anodic behavior, while at 10 and 50 ppm, there was a cathodic-type inhibitor. The inhibitor adsorption was demonstrated to be chemisorption, according to the Langmuir isotherm for 100 and 500 rpm. By means of SEM–EDS, the corrosion inhibition was demonstrated, as well as the fact that the organic compound was effective for up to 72 h of immersion. At static conditions, dispersion-corrected density functional theory results reveal that the chemical bonds established by the phenyl group of 4-PC are responsible of the chemisorption on the steel surface. According with Fukui reactivity indices, the molecules adsorbed on the metal surface provide a protective cover against nucleophilic and electrophilic attacks, pointing to the corrosion inhibition properties of 4-PC. Full article
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