Dr. Aurora Martínez Romero
Clinical Biochemistry, Juarez University, Durango, USA.

ISBN 978-93-91473-81-5 (Print)
ISBN 978-93-91473-88-4 (eBook)
DOI: 10.9734/bpi/nicb/v1

This book covers key areas of chemistry and biochemistry. The contributions by the authors include olygophenylene derivative, optical properties, steady-state and time-resolved photoluminescence spectroscopies, photoluminescence, latent fingerprint, solvothermal method, zinc carbonate, fluorescein dye, phenobarbital, an anticonvulsant and CNS activity, ACD/Chemsketch, auxinfo, smiles notation, chemspider, ACD/3D viewer, macroscopic properties, photo degradation, semi-conductor, antioxidant activity, antimicrobial activity, phytochemical analysis, anticancer drugs, CPT-like compounds, camptothecin, DNA topoisomerase 1, drug-resistance, luminescence, supramolecular polymers, polyfluorenes, hydrogen bonds, computational chemistry, molecular modelling, maximum absorption wavelength, reactivity theory, interferon-gamma/Interleukin-10 production ratio, Mycobacterium tuberculosis infection, TB control, adsorption, dawson heteropolyanion, spectroscopic characterization, detoxification. This book contains various materials suitable for students, researchers and academicians in the field of chemistry and biochemistry.


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Study on Photo-physical Properties of News Synthesized Olygophenylene Derivatives

Mourad Chemek, Walid Taouali, Sarra Ben Amor, Ayoub Haj Said, Kamel Alimi

New Innovations in Chemistry and Biochemistry Vol. 1, 20 August 2021, Page 1-13

In this chapter, photophysical properties of newly synthesized oligophenylene derivatives are studied through ultraviolet-visible (UV-vis), steady-state, and time-resolved photoluminescence spectroscopies. The investigated oligophenylene derivatives are obtained by Knoevenagel condensation of the synthesized oligo[4-(methoxyphenyl) acetonitrile] (OMPA) with various chemical groups. Under the chemical modifications, significant changes in the photo-physical properties were observed. Indeed, the chemical insertion of the dimethyl-amine group on the backbone of the OMPA oligomer induces a decrease in the optical band gap and a red-shift of the absorption and photoluminescence properties, which is a signature of an intermolecular charge transfer that occurred under the chemical modification. Meanwhile, the chemical insertion of aromatic chemical groups (anthracene and thiophene) permitting to improve the luminescence properties of the synthesized oligophenylene. The chemical insertion of the focused chemical groups induces a change in the thermal properties.

Fingerprint verification in crime scene is a basic method, but it is very important thing to be linked to the offender. Using fluorescent powder in passive fingerprint authentication will increase the performance of fingerprint detection for an identification. In this study, the new fingerprint powder has been synthesized by solvothermal method using zinc carbonate and fluorescein dye as main precursor using ethanol as a solvent. The synthetic fluorescent powder is also inspected for trial features with various diagnostic tools. As follows, detecting a micro texture with scanning electron microscope (SEM), absorption with UV-vis diffuse reflectance spectroscopy (DRS), examining the notation characteristics with X-ray diffraction (XRD) and UV light at wavelength 254 nm and 366 nm. Testing of the synthetic fingerprint fluorescent powder is done by swiping on the surface with a latent fingerprint. For studying optimum conditions affecting the fingerprint detection, there are general following types of textures including glass, metal, plastic and ceramics, and the appearance of smooth, curve and rough surfaces. It is also studies on the effects of duration and temperature of the retention affecting the fingerprints which have been inspected by the trial. For the synthetic fluorescent powder, its inspection can be used on each surface of different types with a good surface appearance. It has a long retention period of more than 30 days at room temperature and more than 15 days at a temperature of 90oC, and it can also be used to detect the fingerprints with a clear overlap. From this study, it is demonstrated that the synthetic fluorescent powder has a very excellent performance and has high possibility to be used to detect the passive fingerprints as an object witness in forensic processes.

Antiepileptic Drug Phenobarbital: A Chemsketch Study

Katanguru Laxmi

New Innovations in Chemistry and Biochemistry Vol. 1, 20 August 2021, Page 26-36

Phenobarbital belongs to the class of medications called barbiturates. It is used to treat insomnia (difficulty sleeping) and as a sedative to relieve the symptoms of anxiety or tension. It is also used for the control of certain types of seizures. It works by slowing down the brain and nervous system. Phenobarbital is a barbiturate, nonselective central nervous system depressant which is primarily used as a sedative hypnotic and also as an anticonvulsant in subhypnotic doses.

Photodegradation has been widely employed in water and waste water treatment Of all the methods like froth flotation coagulation etc., photodegradation appears to offer the best prospects for overall treatment of dyestuff effulent. Solar photo catalytic oxidation technique using semiconductors like TiO2, ZnO etc has a land mark in the field of waste water treatment especially for the removal of organics and dye stuffs. Of the various semiconductors, TiO2 is a promising material. Utilisation of solar energy makes the process green and economically viable. In places where we don’t have enough solar radiation we are in need of other sources of energy.In the present study,photodegradation of aniline blue and crystal violet dyes from aqueous solutions of their binary mixture was carried out using TiO2 as photocatalyst. By carrying out photodegradation, under different experimental conditions, the optimum values of experimental parameters required for maximum degradation was found out. The studies were conducted utilising a variety of energy sources, including solar and microwave radiation. The rate constant and activation parameters were calculated using degradation studies conducted at temperatures of 250°C, 350°C, and 450°C. In every way except duration and dose of photo catalyst, both energy sources cause deterioration in the same way.

Microwave radiation takes less time than solar radiation, however microwave radiation requires a higher dose of photo catalyst. These findings will aid in the design of industrial effluent treatment plants.

This study aims at investigating the pytochemical composition, antioxidant and antimicrobial activities of the organic extracts of the fruits of Ammodaucus leucotrichus subsp. leucotrichus Cosson & Durieu. Plant of the Apiaceae (Umbellifera) family frequently used by the Arab world for traditional medicine and as a food condiment.  Fruits of A. leucotrichus were phytochemically screened to determine the qualitative composition of secondary metabolites. Analyses look for flavonoids, tannins, saponins, coumarins, phenolic acids, alkaloids, and cardiac glycosides. Two methods are used to assess the antioxidant activity of various extracts: ferric reducing antioxidant power (FRAP) and DPPH (2, 2-diphenyl-1-picrylhydrazyl) free radical capture. Methanolic extract has a good ferric reducing capacity, which is higher than that recorded through BHT.  With an IC50 of 2,256 µg/ ml, the capacity of trapping free radical DPPH is intriguing, similar to BHA's IC50 of 2.167 µg/ ml. Antimicrobial activity of the extracts and fractions is tested against eight bacterial strains and three human pathogenic fungi, revealing an intriguing antimicrobial profile.

A Brief Study of Natural Drug Camptothecin

Seema Manchanda

New Innovations in Chemistry and Biochemistry Vol. 1, 20 August 2021, Page 55-58

20-(S)-Camptothecin (CPT) is a natural alkaloid extracted from the bark of Camptotheca acuminata (Chinese happy tree). It acts as a DNA topoisomerase 1 poison with an interesting antitumor activity and its use is limited by low stability and unpredictable drug-drug interactions. Since the late 20th century, it has been widely used in cancer therapy and, since extraction yields from plant tissues are very low, various synthetic routes have been developed to satisfy the increase in demand for CPT. Moreover, SAR studies have allowed for the development of more potent CPT analogues topotecan and irinotecan. Unfortunately, resistance has already occurred in several tumour lines. Additional studies are needed to better understand the relationship between substituents and resistance, its clinical relevance and the impact of related gene polymorphism. One of the latest research approaches focuses on modifying the delivery mode to improve tumour cell uptake and reduce toxicity [1].

Supramolecular Luminescence from Oligofluorenol-Based Supramolecular Polymer Semiconductors: Experimental Investigation

Guang-Wei Zhang, Long Wang, Ling-Hai Xie, Jin-Yi Lin, Wei Huang

New Innovations in Chemistry and Biochemistry Vol. 1, 20 August 2021, Page 59-69

Supramolecular luminescence stems from non-covalent exciton behaviors of active \(\pi\)-segments in supramolecular entities or aggregates via intermolecular forces. Herein, a \(\pi\)-conjugated oligofluorenol, containing self-complementary double hydrogen bonds, was synthesized using Suzuki coupling as a supramolecular semiconductor. Terfluorenol-based random supramolecular polymers were confirmed via concentration-dependent nuclear magnetic resonance (NMR) and dynamic light scattering (DLS). The photoluminescence spectra of the TFOH-1 solution exhibit a green emission band (g-band) at approximately ~520 nm with reversible features, as confirmed through titration experiments. Supramolecular luminescence of TFOH-1 thin films serves as robust evidence for the aggregates of g-band. Our results suggest that the presence of polyfluorene ketone defects is a sufficient condition, rather than a sufficient-necessary condition for the g-band. Our results also show that non-covalent network precursors in the ink are crucial to the thin-film optoelectronic behaviors and phase morphologies. Supramolecular electroluminescence will push organic devices into the fields of supramolecular optoelectronics, spintronics, and mechatronics.

This research reports the results of the use of the Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X and M06-HF) for the calculation of the UV-Vis of the Indigo molecule in solvents of different polarities using Time-Dependent Density Functional Theory (TD-DFT) and the Polarized Continuum Model (PCM). The maximum absorption wavelengths predicted for each density functional on every solvent were compared with the known experimental results.

Study on the Molecular Reactivity of the Dansylglycine in Water and Dioxane Estimated through Conceptual DFT

Norma Flores-Holguin, Juan Frau, Daniel Glossman-Mitnik

New Innovations in Chemistry and Biochemistry Vol. 1, 20 August 2021, Page 78-87

This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties and chemical reactivity of the M8 intermediate melanoidin pigment in the presence of water an dioxane. The preference of the active sites pertinent to radical, nucleophilic and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed Dual Descriptor which are chemical reactivity descriptors that arise from Conceptual Density Functional Theory. The study confirmed the results from previous works showing that the MN12SX density functional is the most appropriate in predicting the chemical reactivity of this molecule in both solvents.

Study on the Computational Nutraceutics of a Citrus Flavonoid: An Approach Using Conceptual Density Functional Theory (CDFT)

Norma Flores-Holguin, Juan Frau, Daniel Glossman-Mitnik

New Innovations in Chemistry and Biochemistry Vol. 1, 20 August 2021, Page 88-101

The objective of this research is to assess the M06 family of density functionals for the calculation of the molecular structure and properties of the Naringin flavonoid and to calculate the chemical reactivity descriptors using the Conceptual DFT (CDFT) methodology. The active sites for the nucleophilic and electrophilic attacks have been determined by relating them to the Fukui function indices and the dual descriptor f (2)(r). A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans’ theorem approximation has been performed as a further check of the validity of the last procedure.

Determining the Informatics and Conceptual DFT Study of Pigments Derived from Carotenoids of Marine Origin

Norma Flores-Holguin, Juan Frau, Daniel Glossman-Mitnik

New Innovations in Chemistry and Biochemistry Vol. 1, 20 August 2021, Page 102-121

The objective of this work was to assess the behavior of five density functionals, CAM-B3LYP, LC- \(\omega\)HPBE, MN12SX, N12SX and \(\omega\)B97XD, in connection with the Def2TZVP basis set and the SMD solvation model for the calculation of the molecular properties, chemical reactivities and solubilities of some pigments derived from the Astaxanthin, \(\beta\)-Cryptoxanthin, Fucoxanthin, Myxol, Siphonaxanthin, Siphonein and Zeaxanthin marine carotenoids in the presence of different solvents (hexane, methanol, ethanol and water). All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). Finally, the potential bioavailability and druggability as well as the bioactivity scores for the marine carotenoid pigments were predicted through different methodologies already reported in the literature which have been previously validated during the study of other natural products obtained from marine sources.

Studies on the Patterns of Interferon-Gamma and Interleukin-10 Production as a Potential Immuno-biomarker for the Outcome of Mycobacterium tuberculosis Infection

Benson Olu Akinshipe, Anthony Chukwuka Nwaobi, Emmanuel Babatunde Adedeji, Friday Alfred Ehiaghe, Herbert Obi Okpala

New Innovations in Chemistry and Biochemistry Vol. 1, 20 August 2021, Page 122-134

Host immune response against Mycobacterium tuberculosis (MTb) is mediated by cellular immunity in which cytokines and MTb-specific T cells play an important role. The detection of MTb and discrimination between different states of MTb infection is possible by immunodiagnostic testing. However, deficiencies in current tuberculosis (TB) immunodiagnostics pipeline demand new approaches to control TB. There is need to identify biomarkers that improve the clinical performance of current immunodiagnostic methods in TB disease and treatment monitoring. Because the dynamic changes and balance  in key pro- and anti- inflammatory cytokines  production could control or predict clinical outcome of MTb infection, this study set out to determine the patterns of MTb-specific antigen-stimulated Interferon-gamma (IFN-\(\gamma\)) and Interleukin-10 (IL-10) production in different clinical forms of MTb infection and to evaluate their concomitant changes during anti-TB treatment (ATT). Overall, 84 BCG-vaccinated HIV-negative adults, consisting of 25 Healthy Community Controls (HCC), 27 Latent Tuberculosis Infection (LTBI) cases, and a cohort of 32 Acute Pulmonary Tuberculosis (APTB) patients were investigated for IFN-\(\gamma\) and IL-10 responses at enrollment (base-line) and during ATT at 2-month (ATT1) and 6-month (ATT2). At enrollment, groups didn’t differ significantly in age, gender, or CD4+ T counts but differed in the other socio-demographics and hematological parameters, p<0.05. Base-line Sandwich ELISA – measured IFN-\(\gamma\) levels were significantly higher in HCC (223.50±58.11 pg/ml) compared with LTBI (128.82±41.81pg/ml) and APTB (47.82±22.05 pg/ml), p<0.0001 in each case. During treatment, IFN-\(\gamma\) levels increased significantly at ATT1 (125.37±16.09 pg/ml) and ATT2 (203.35±23.24 pg/ml), p<0.0001. Conversely, base-line IL-10 levels increased significantly in APTB (17.53±6.30 pg/ml), compared with LTBI (10.71±2.39 pg/ml) and HCC (7.49±2.02 pg/ml), P<0.0001, but declined significantly at ATT1 (10.54±2.25 pg/ml) and ATT2 (5.25±1.45 pg/ml), P=<0.0001. The cytokines response combination ratio showed: ‘High’ HCC, ‘Intermediate’ LTBI, or ‘Low’ APTB ratio that increased during successful ATT; the two identified MDR-TB patients recorded fluctuating but constantly low ratio during ATT. Although there was inter-individual variation in the observed cytokine responses, the results demonstrate the immuno-competence of MTb-exposed adults, and that IFN-\(\gamma\) and IL-10 cytokines cross-regulate, and strongly suggest a shift towards IFN-\(\gamma\) -mediated pro-inflammatory host immune phenotype during effective control of MTb infection. The IFN-\(\gamma\) /IL-10 response ratio is a novel potential immunological biomarker to assess if MTb infection is going to resolve, result in latency, progress to TB; or become drug-resistant.

The adsorption of a dye, methylene blue, by a cesium Dawson heteropolyanion HCs5P2W18O62.16H2O, was investigated. In heterogeneous catalysis, adsorption is a crucial step.

Adsorption can also be used as a separation process to remove colours that may be present in industrial waste. The first part deals with the synthesis and the characterization of adsorbent. The experimental parameters affecting the adsorption were then optimized. The regeneration of the adsorbent was finally studied. The optimal yield found was 88% for a MB concentration of 25 mg/L and an adsorbent mass of 0.25 g. The yield of the regeneration was 98%, at 80°C. Adsorption isotherms linearization has showed that it is the Langmuir model best suited to describe the considered phenomenon, thus, reflecting a good distribution of active sites across the adsorbent surface.

Study on Detoxification Effect of Fermentation on Cyanide Content of Cassava Tuber

G. N. Iwuoha, G. G. Ubeng, U. I. Onwuachu

New Innovations in Chemistry and Biochemistry Vol. 1, 20 August 2021, Page 145-150

The purpose this research therefore is to investigate the detoxification potential of fermentation, on the toxic (cyanide) content of cassava tuber. Cassava is a staple food in tropical nations for about 800 million people. The tuber, which is mostly starch, includes a high concentration of cyanogenic glycosides, which are hydrolyzed by enzymes to produce hydrocyanic acid. The fermentation process is achieved by soaking freshly peeled cassava tuber and the fermentation of grated cassava tuber hence, two fermentation treatments. This fermentation treatments were carried out at intervals of 2 days by using 20g of the sample portions of the fresh cassava tuber (UM 8082), which initially contained as high as 160.46mg/HCN/kg of the tuber. The pH values of the medium were measured daily to correlate it with on-going events. The Knowles and Watkin’s method of steam distillation technique was used to analyze the HCN (Hydrogen cyanide). Based on the experimental results obtained, there was a remarkable drop or reduction of this toxic principle in the tuber. Prolonged period of fermentation (5 to 6 days) and favourable pH medium 4.0 to 4.5) was found to effect tremendously HCN removal. In fact, 94.7% reduction that is 8.45 Mg/kg and 81.3% reduction that is 28.70mg/kg was achieved for the soaked and grated cassava tubers respectively. These values being below the recommended value 30mg/kg for safe cyanide level in food-stuff indicates that fermentation is an effective (and economic) method for detoxification of cassava tuber for human consumption. ©JASEM