Sustainable Chemistry Research. Volume 1: Chemical and Biochemical Aspects 1

This edited book of proceedings is a collection of nineteen selected and peer-reviewed contributions from the Virtual Conference on Chemistry and its Applications (VCCA-2022). VCCA-2022 was held online from 8th to 12th August 2022. The theme of the conference was "Resilience and Sustainable Research through Basic Sciences". 500 participants from 55 countries participated in VCCA-2022. This volume 1 reflects the chapters covering chemical and biochemical aspects. Cover Half Title Also of interest Sustainable Chemistry Research. Volume 1: Chemical and Biochemical Aspects Copyright Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2022) Contents List of contributing authors 1. Dipeptidyl peptidase IV: a multifunctional enzyme with implications in several pathologies including cancer Abstract 1.1 Introduction: cancer is coming and we need more and more effective weapons to stop or ameliorate it 1.2 DPP-IV general characteristics: an interesting peptidase that is more than just an enzyme 1.2.1 DPP-IV gene and protein expression: a vast picture across human tissues 1.2.2 DPP-IV active site structure: catalytic triad, residues of interest and substrate specificity 1.2.3 DPP-IV β-propeller domain: a singular structure from a singular protein 1.2.4 DPP-IV cellular expression: a very wide spread molecule 1.3 DPP-IV main functions: how versatile protein is DPP-IV! 1.3.1 DPP-IV and metabolism: an old and well-documented story 1.3.2 DPP-IV and the immune system: a story of a dual role and multiple effects 1.3.3 DPP-IV and viral infections: the deadly MERS-CoV and SARS-Cov-2 1.3.4 DPP-IV and asthma: promising evidences (but in mice) 1.3.5 DPP-IV and pulmonary hypertension: a field not very explored 1.3.6 DPP-IV and pulmonary fibrosis: is this a story of inflammation, senescence or or both? 1.3.7 DPP-IV and cardiovascular system: cardio-protector effects of its inhibitions and possible causes 1.4 DPP- IV and cancer: friend or foe? 1.4.1 DPP-IV and leukemia: a protein often linked to worst prognosis 1.4.2 DPP-IV in skin malignancies: a protein that vanishes in melanoma and rises in keratinocyte tumours 1.4.3 DPP-IV in lung cancer: a voluble expression pattern 1.4.4 DPP-IV and endometrial adenocarcinoma: an unsolved question 1.4.5 DPP-IV in ovarian cancer: the importance of fibronectin 1.4.6 DPP-IV in prostate cancer: a possible dependency on DPP-IV levels 1.4.7 DPP-IV and thyroid gland: a very useful tool to discriminate among neoplasias, papillary and follicular carcinomas 1.4.8 DPP-IV and neural tissue: gliomas, meningiomas and neuroblastomas 1.4.9 DPP-IV and mesothelioma: a promising field to be explored 1.4.10 DPP-IV and hepatocarcinoma: a rising not only in cancer, but precancerous pathologies 1.4.11 DPP-IV and gastro-oesophageal junction adenocarcinoma (EGJA): a shortcut to early diagnosis 1.4.12 DPP-IV and colorectal cancers: a protein that remains upregulated from early stages to metastasis 1.4.13 DPP-IV and extracellular matrix proteins or cytoskeleton proteins: a possible way into metastasis 1.4.14 DPP-IV, GLP-1 and cancer: concerns about pancreas 1.4.15 DPP-IV inhibitors and cancer: a tenue light at the end of the tunnel 1.5 Conclusions References 2. A mini review on the prospects of Fagara zanthoxyloides extract based composites: a remedy for COVID-19 and associated replica? Abstract 2.1 Introduction 2.2 The state of Covid-19, mode of transmission and treatment 2.3 Herbal remedies 2.4 Fagara zanthoxyloides extracts 2.5 The broad biomedical application of fagara extracts 2.5.1 Antibacterial activities 2.5.2 Antiviral activities 2.6 Composites of Fagara zanthoxyloides extracts 2.7 Conclusion and prospects References 3. Triterpenoids of antibacterial extracts from the leaves of Bersama abyssinica Fresen (Francoaceae) 3.1 Introduction 3.2 Material and methods 3.2.1 Chemical reagents and equipment 3.2.2 Bacterial strains 3.2.3 Plant material 3.2.4 Extraction and isolation of secondary metabolites 3.2.5 Determination of total polyphenols by the Folin–Ciocalteu method 3.2.6 Antibacterial activity 3.2.7 Data analysis 3.3 Results and discussion 3.3.1 Results of extraction, screening phytochemical and total polyphen 3.3.2 Result of isolation 3.3.3 Result of antibacterial activity References 4. Physicochemical assessment and insilico studies on the interaction of 5-HT2c receptor with herbal medication bioactive compounds used in the treatment of premature ejaculation 4.1 Introduction 4.2 Methods 4.2.1 Sampling of herbal medicine 4.2.2 Proximate analysis 4.2.2.1 Total ash 4.2.2.2 Moisture 4.2.2.3 Crude fiber 4.2.2.4 Crude fat 4.2.2.5 Crude protein 4.2.2.6 Carbohydrate determination 4.2.3 Phytochemical analysis 4.2.3.1 Ethanolic Extract 4.2.3.2 Phytochemical Screening 4.2.3.2.1 Detection of alkaloids (Wagner’s reagent test) 4.2.3.2.2 Detection of glycosides: (Keller–Killani analysis) 4.2.3.2.3 Flavonoid detection (Alkaline Reagent analysis) 4.2.3.2.4 Test for saponins (Foam indicator) 4.2.3.2.5 Test for phenols (Ferric Chloride reagent) 4.2.3.2.6 Test for tannins 4.2.3.2.7 Test for steroids 4.2.3.2.8 Test for terpenoids 4.2.4 Heavy metal analysis 4.2.5 Gas Chromatography–Mass Spectrometry Analysis (GC-MS) 4.2.5.1 Extraction of crude extracts for gas chromatography-mass spectroscopy 4.2.5.1.1 Method of analysis 4.2.5.1.2 Identification of chemical constituents 4.2.6 In Silico Docking (Molecular Docking) 4.2.6.1 Ligand identification and preparation 4.2.6.2 Molecular Target Identification and preparation 4.2.6.3 Determination of active sites on 5-HT2c receptor proteins 4.2.6.4 Protein–ligand interactions 4.2.6.5 Prediction of admet by computational analysis 4.2.6.6 Statistical analysis 4.3 Results and discussions 4.3.1 Proximate analysis 4.3.2 Phytochemical analysis 4.3.3 Heavy metals analysis 4.3.4 Chemical constituents analysis 4.3.5 Molecular docking analysis 4.3.6 ADMET Studies 4.4 Conclusions References 5. Xanthoangelol, geranilated chalcone compound, isolation from pudau leaves (Artocarpus kemando Miq.) as antibacterial and anticancer 5.1 Introduction 5.2 Methods 5.2.1 General 5.2.2 Sample preparation 5.2.3 Anti-bacterial and anti-cancer test 5.3 Results and discussions 5.3.1 Isolation of flavonoid compounds 5.3.2 Structural analysis 5.3.3 Antibacterial bioactivity test 5.3.4 Anticancer bioactivity test 5.4 Conclusions References 6. Exploration of bioactive compounds from Mangifera indica (Mango) as probable inhibitors of thymidylate synthase and nuclear factor kappa-B (NF-Κb) in colorectal cancer management 6.1 Introduction 6.2 Materials and methods 6.2.1 Preparation of the target receptor: Thymidylate synthase (PDB ID: 6QXH) and (NF–κB) (PDB ID: 1A3Q) 6.2.2 Preparation of ligands and geometry optimization 6.2.3 Determination of active sites of the target receptors 6.2.4 ADMET predictions 6.2.5 Drug–likeness predictions 6.2.6 Molecular docking protocol 6.2.7 Oral bioavailability and PASS predictions 6.3 Results and discussions 6.3.1 Validation of the active sites of the receptors 6.3.1.1 Thymidylate synthase (TS) (PDB ID: 6QXG) 6.3.1.2 Nuclear Factor-Kappa B (NF–κB) (PDB ID: 1A3Q) 6.3.2 ADMET/pharmacokinetic prediction analysis 6.3.3 Drug–likeness prediction 6.3.4 Molecular docking analysis 6.3.5 Oral bioavailability analysis 6.3.6 Prediction of activity spectra for substances (PASS) 6.4 Conclusions References 7. Identification of potential inhibitors of thymidylate synthase (TS) (PDB ID: 6QXH) and nuclear factor kappa-B (NF–κB) (PDB ID: 1A3Q) from Capsicum annuum (bell pepper) towards the development of new therapeutic drugs against colorectal cancer (CRC) Abstracr 7.1 Introduction 7.2 Materials and methods 7.2.1 Preparation of target receptors 7.2.2 Preparation and geometry optimization of the ligands 7.2.3 Determination of active sites of the target receptors 7.2.4 Predictions of ADMET properties of the compounds 7.2.5 Drug-likeness predictions of the compounds 7.2.6 Oral bioavailability and PASS analysis 7.2.7 Molecular docking studies 7.3 Result and discussions 7.3.1 Validation of the active sites in the target receptors 7.3.1.1 Thymidylate synthase (TS) (PDB ID: 6QXG) 7.3.1.2 Nuclear factor-kappa B (NF–κB) 7.3.2 ADMET predictions 7.3.3 Drug-likeness analysis 7.3.4 Molecular docking analysis 7.3.5 Oral bioavailability of the ligands and standard drugs 7.3.6 Bioactivity of the selected compounds and standard drugs 7.3.7 PASS analysis 7.4 Conclusions References 8. Synthesis, characterization and in vitro activity study of some organotin(IV) carboxylates against leukemia cancer cell, L-1210 8.1 Introduction 8.2 Experimental 8.2.1 Materials 8.2.2 Characterization techniques 8.2.3 Preparation of organotin(IV) carboxylates 8.2.4 Bioassay anticancer activity test against leukemia cancer cell, L-120 8.3 Results and discussion 8.4 Conclusions References 9. Phytochemicals from Annona muricata (Sour Sop) as potential inhibitors of SARS-CoV-2 main protease (Mpro) and spike receptor protein: a structure-based drug design studies and chemoinformatics analyses Abstract 9.1 Introduction 9.2 Materials and methods 9.2.1 Ligand preparation 9.2.2 Protein structure preparation 9.2.3 Drug-likeliness and ADMET profiling analysis 9.2.4 Prediction of activity spectra for substances (PASS) and oral bioactivity assessment 9.2.5 Molecular docking studies 9.3 Results and discussion 9.3.1 ADMET and drug-likeness analyses 9.3.2 Bioactivity and oral-bioavailability assessment 9.3.3 Virtual screening analysis 9.4 Conclusion References 10. Identification of novel inhibitors of P13K/ AKT pathways: an integrated in-silico study towards the development of a new therapeutic agent against ovarian cancer 10.1 Introduction 10.2 Materials and methods 10.2.1 Ligand preparation 10.2.2 Preparation of target receptor 10.2.3 Determination of (5DXT and 2JDR) active sites 10.2.4 Molecular docking simulation 10.2.5 Prediction of Activity Spectra for Substances (PASS) 10.2.6 Assessment of pharmacokinetic properties 10.3 Results and discussion 10.3.1 Protein kinase B (PKB Beta/Akt2) and Phosphoinositide- 3-kinase (PI3K) structure and active site analysis 10.3.2 ADMET assay of the ligands 10.3.3 Drug likeness analysis of the selected compounds 10.3.4 Molecular docking analysis 10.3.5 Oral bioavailability of the passed compounds 10.3.6 Prediction of activity spectra for substances (PASS) 10.3.7 Bioactivity of the selected compounds 10.3.8 Binding mode and Molecular interactions 10.4 Conclusions References 11. Immobilization of α-amylase from Aspergillus fumigatus using adsorption method onto zeolite Abstract 11.1 Introduction 11.2 Materials and methods 11.2.1 Materials 11.2.2 Research Procedures 11.2.2.1 Production, isolation, and purification of α-amylase 11.2.2.2 Determination of enzyme activity and protein content 11.2.2.3 Immobilization of native enzymes 11.2.2.4 Characterization of native and immobilized enzymes 11.2.2.4.1 Optimum temperature determination 11.2.2.4.2 Determination of KM and Vmax values 11.2.2.4.3 Thermal stability 11.2.2.4.4 Determination of t1⁄2, ki and ΔGi 11.2.2.4.5 Reusability assay 11.2.2.4.6 Statistic analysis 11.3 Results and discussions 11.3.1 Determination of optimum temperature 11.3.2 Determination of KM and Vmax values 11.3.3 Thermal stability 11.3.4 Reusability assay 11.4 Conclusions References 12. Phytochemical components and GC–MS analysis of Petiveria alliaceae L. fractions and volatile oils 12.1 Introduction 12.2 Materials and methods 12.2.1 Materials 12.2.2 Methods 12.2.2.1 Plant collection and preparation 12.2.2.2 Phytochemical screening 12.2.2.3 Extraction of volatile oils 12.2.2.4 Gas chromatography–mass spectrometry analysis 12.3 Results and discussion 12.4 Conclusions References 13. Characterization of crude saponins from stem bark extract of Parinari curatellifolia and evaluation of its antioxidant and antibacterial activities 13.1 Introduction 13.2 Methodology 13.2.1 Collection, identification and preparation 13.2.2 Extraction of crude saponins 13.2.3 Solubility study 13.2.4 Phytochemical screening for saponins 13.2.4.1 Foaming test 13.2.4.2 Determination of foaming index 13.2.4.3 Haemolysis test and microscopy 13.2.4.4 Determination of the nature of glycone and aglycone moieties 13.2.5 Thin layer chromatography 13.2.6 Fluorescence analysis of crude saponins 13.2.7 UV finger and FTIR finger printing 13.2.8 Synthesis of silver nanoparticles 13.2.8.1 UV spectroscopy of the silver nanoparticle solution 13.2.8.2 FTIR spectroscopy of synthesized silver nanoparticle 13.2.8.3 Scanning electron microscope (SEM) X-ray diffraction (XRD) 13.2.9 Antioxidant studies 13.2.9.1 Qualitative TLC screening of free radical scavenging compounds using DPPH 13.2.9.2 Quantitative screening of antioxidant activity using DPPH and H2O2 scavenging assays 13.2.10 Antibacterial studies 13.2.11 Statistical analysis 13.3 Results and discussion 13.3.1 Extraction and solubility of crude saponins 13.3.2 Phytochemical studies 13.3.3 Fluorescence analysis and thin layer chromatographic separation profile of the crude saponins 13.3.4 UV finger printing of crude saponin and FTIR finger printing crude saponin 13.3.5 Synthesis of silver nanoparticles and characterization of nanoparticles 13.3.5.1 UV spectrum of silver nanoparticle solution 13.3.5.2 IR spectrum of silver nanoparticle 13.3.5.3 Scanning electron microscope (SEM) 13.3.5.4 X-ray diffraction 13.3.6 Antioxidant studies 13.3.6.1 TLC qualitative screening of free radical scavenging compounds using DPPH 13.3.6.2 Quantitative antioxidant activity using DPPH and hydrogen peroxide radical assay 13.3.7 Antibacterial activity 13.4 Conclusions References 14. Physicochemical and free radical scavenging activity of Adansonia digitata seed oil 14.1 Introduction 14.2 Methodology 14.2.1 Collection and identification of Adansonia digitata seeds 14.2.2 Preparation of seed for oil extraction 14.2.3 Organoleptic evaluation of powdered sample of Adansonia digitata 14.2.4 Physicochemical Studies 14.2.5 Extraction of oil 14.2.6 Evaluation of organoleptic characters of the fixed oil 14.2.7 Solubility testing 14.2.8 Specific gravity determination 14.2.9 Qualitative phytochemical screening on the oil 14.2.10 Oil Analyses 14.2.11 GC-MS analysis 14.2.12 Antioxidant studies 14.2.12.1 Thin layer chromatography/qualitative antioxidant assay using 14.2.12.2 In vitro antioxidant assay using 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging capacity 14.2.13 Toxicity study 14.2.13.1 Experimental animals 14.2.13.2 Oral acute toxicity study 14.2.14 Data analysis 14.3 Results and discussion 14.3.1 Organoleptic evaluation of powdered sample of Adansonia digitata 14.3.2 Physicochemical evaluation 14.3.3 Extraction of oil 14.3.4 Organoleptic evaluation of the oil 14.3.5 Solubility studies 14.3.6 Qualitative phytochemical screening 14.3.7 TLC profile of Adansonia digitata oil 14.3.8 GC-MS analysis of Adasonia digitata oil 14.3.9 Oil analyses 14.3.10 Acute toxicity (LD50) studies 14.3.11 Antioxidant studies 14.3.11.1 Qualitative and quantitative free radical scavenging activity using DPPH 14.4 Conclusions References 15. Photoprotection strategies with antioxidant extracts: a new vision Abstract 15.1 Introduction 15.2 Material and methods 15.3 Results and discussions 15.3.1 Photostability 15.3.2 Adverse effects in human beings 15.3.3 Adverse effects on environment and marine organisms 15.3.4 Plant extracts as sustainable ingredients for sunscreens and cosmetic formulations 15.3.5 Antioxidant polyphenols as photoprotective agents 15.3.6 Application of green extraction processes for the cosmetic industries 15.3.7 Green extraction, green chemistry, and green cosmetics 15.4 Conclusions References 16. A systematic DFT study of arsenic doped iron cluster AsFen (n =1-4) 16.1 Introduction 16.2 Computational details 16.3 Results and discussion 16.3.1 Equilibrium geometry 16.3.2 CDFT based descriptors 16.4 Conclusions References 17. Effect of case-based learning, team-based learning and regular teaching methods on secondary school students’ self-concept in chemistry in Maara sub-county, Tharaka Nithi county, Kenya Abstracr 17.1 Introduction 17.2 Purpose of the study 17.3 Objective of the study 17.4 Hypotheses of study 17.5 Research design 17.6 Population of study 17.7 Instrumentation 17.8 Students’ self-concept questionnaire (SSCQ) 17.9 Validity of instrument 17.10 Reliability of instrument 17.11 Treatment of study 17.12 Data collection procedures 17.13 Analysis of data 17.14 Effects of CBL, TBL and RTM on students’ chemistry self-concept 17.15 Summary of findings 17.16 Conclusions 17.17 Recommendations for improvement 17.18 Suggestions for further rlesearch References 18. Random and block architectures of N-arylitaconimide monomers with methyl methacrylate 18.1 Introduction 18.2 Conventional FRP 18.3 Conventional FRP of IIs 18.4 RDRPs 18.5 ATRP 18.5.1 Kinetics of ATRP 18.6 Components of ATRP and their effects on KATRP and kp 18.6.1 Monomers 18.6.2 Initiators 18.6.3 Catalysts 18.6.4 Temperature and Solvents 18.6.5 Modifications on ATRP 18.7 Synthesis of IIs 18.8 Mechanism of copolymerization 18.8.1 Terminal model 18.8.2 Penultimate model 18.8.3 Complex participation model 18.8.4 Discrimination between TM and PM 18.8.5 Microstructure analysis of copolymers of NAI and MMA 18.9 Mechanism and kinetics of copolymerizations of IIs 18.10 MIs and their copolymerization via RDRPs 18.11 ATRP of MIs 18.12 Living polymerizations of IIs 18.12.1 Anionic polymerization 18.12.2 RDRPs of IIs 18.13 Computational study on FRP 18.13.1 Methods of molecular modeling 18.13.2 DFT methods 18.13.3 Basis sets 18.14 Summary and future directions References 19. Evaluation of phytochemicals and amino acid profiles of four vegetables grown on a glyphosate contaminated soil in Southwestern Nigeria 19.1 Introduction 19.2 Materials and methods 19.2.1 Materials 19.2.2 Methods 19.3 Results and discussion 19.4 Discussion 19.5 Conclusion and recommendation References Index