This review provides an overview of the recent progress in organic electrosynthesis in Brazil, ranging from 2013 to 2023. By highlighting the principles, applications, and limitations of various electrosynthetic methodologies, this article aims to contribute to the understanding of basic principles and stimulate research in this field in Brazil. Moreover, the limitations and challenges associated with organic electrosynthesis are covered. Factors such as electrode material selection, solvent effects, and reaction optimization are discussed, highlighting the need for further research and development to overcome these obstacles. Finally, future prospects are outlined. Brazil 201 2023 applications methodologies Moreover covered selection effects discussed obstacles Finally outlined 20 202 2

Jaboticaba peel powder (JPP) is a residue that contains phenolic compounds, such as anthocyanins and gallic acid. An adsorbent-bioactive complex (ABC) was synthesized using an extract rich in compounds with antioxidant properties obtained from JPP immobilized on microcrystalline cellulose from sweet sorghum bagasse. In this work, the result of thermal degradation of anthocyanins from JPP and ABC, activation energy (Ea), half-life time (t1/2), decimal reduction time (D), temperature variation (Z), thermodynamic parameters (enthalpy (ΔH), Gibbs free energy (ΔG) and entropy (ΔS)) and degradation of antioxidant activities were investigated. Anthocyanin degradation of 35, 60 and 85% was observed for JPP and 10, 30 and 65% for ABC at temperatures of 90-130 °C. Ea of JPP and ABC were 110 and 91 kJ mol-1, respectively. ABC was able to increase from 143-690% the half-life time when compared to JPP. The Z parameter indicated that a greater temperature variation is necessary to degrade ABC anthocyanins (31 °C) when compared to JPP (25 °C). The thermodynamic parameters showed that the energy needed to be broken down to reach the transition state is higher for JPP than ABC, in addition ABC is closer to its thermodynamic equilibrium state. Thus, ABC can be used as an additive in pharmaceutical, cosmetics and food industries, maintaining bioactive and antioxidant properties. (JPP acid adsorbentbioactive adsorbent (ABC bagasse work Ea, , (Ea) halflife half life t1/2, t12 t t1/2 t1 2 (t1/2) D, D (D) Z, (Z) enthalpy ΔH, ΔH (ΔH) ΔG (ΔG ΔS (ΔS) investigated 35 6 85 10 3 65 90130 90 130 90-13 C °C 11 9 mol1, mol1 mol 1, 1 mol-1 respectively 143690% 143690 143 690% 690 143-690 31 (3 25 (2 . Thus pharmaceutical industries (Ea t1/ (t1/2 (D (Z (ΔH (ΔS 8 9013 13 90-1 mol- 14369 14 69 143-69 ( (t1/ 901 90- 1436 143-6 (t1 143- (t

In this study, we aimed to investigate the anticancer activity of the extract, fractions, and isolated compounds of the flowers of Fridericia platyphylla, and to characterize the bioactive compounds. The chemical diversity of the extracts and fractions was investigated using liquid chromatography coupled with high resolution mass spectrometry (LC-HRMS). We were able to annotate 26 compounds from the classes of flavones, flavonols, flavanones, isoflavones, and cinnamic acid and its derivatives. The dichloromethane fraction showed greater cytotoxicity at a concentration of 100 µg mL−1. In addition, the inhibitory concentrations of the dichloromethane fraction were 22.14 and 30.9 µg mL−1 for MCF-7 and MDA-MB-231 cell lines, respectively, and were capable of inhibiting tumor cell migration. Brachydins A and C were isolated from the dichloromethane fraction and showed the greatest cytotoxicity. The results obtained from this study show the potential biological effect of F. platyphylla flowers as a possible antitumor pharmacological agent. extract LCHRMS. LCHRMS LC HRMS . (LC-HRMS) 2 flavones flavonols flavanones isoflavones derivatives 10 mL1 mL 1 addition 2214 22 14 22.1 309 30 9 30. mL− MCF7 MCF 7 MCF- MDAMB231 MDAMB MDA MB 231 MDA-MB-23 lines respectively migration F agent (LC-HRMS 221 22. 3 MDAMB23 23 MDA-MB-2 MDAMB2 MDA-MB- MDA-MB

ABSTRACT Planting is considered one of the most essential steps in coffee growing. Lack of uniformity in planting may compromise future operations. Therefore, verifying planting operations quality is fundamental to optimizing production processes and reducing costs. This study aimed to investigate planting techniques through Statistical Process Control (SPC) and aerial images. Carried out in two areas, managed manually and semi-mechanized in the Bom Jardim Farm (MG - Brazil). Data were collected through Remotely Piloted Aircraft (RPA). Quality control charts and density maps were used to identify variations in distribution and spacing between plants and planting rows. It was found that the planting carried out manually was 4.7% wider than projected due to spacing reduction from 0.5 m to 0.48 m. The semi-mechanized system displayed a deficit of 7% compared to the projected planting system, using 0.55 m between plants. The density map showed the most significant planting alignment variations. Despite displaying lower results than the manual system, the semi-mechanized system improvements are valid for their minimal average variations. Thus, correcting points found outside the limits can increase the efficiency of semi-mechanized planting. growing Therefore costs SPC (SPC images areas semimechanized semi mechanized MG Brazil. Brazil . Brazil) RPA. RPA (RPA) rows 47 4 7 4.7 05 0 5 0. 048 48 0.4 055 55 Thus (RPA 4. 04

Parthenolide (PTN) is a secondary metabolite of the plant Tanacetum parthenium (L.) Schulz Bip. and is considered the chemical marker of this species. This sesquiterpene lactone (germacrene skeleton) has been described as responsible for the biological activity of the leaf extract. In addition, several studies in the literature have demonstrated its antiparasitic and antineoplastic activity. However, there is a need for knowledge of other safety parameters, such as pharmacokinetic, pharmacodynamic and toxicity evaluations. Therefore, in this investigation, the in vitro metabolism of parthenolide was performed with rat liver microsomes and biomimetic metabolism (such as cytochrome P-450 system) using organometallic catalysts. The biomimetic procedure was validated since the major compound of biomimetic oxidative reaction with meta-chloroperbenzoic acid catalyzed by metalloporphyrin 5,10,15,20-tetrakis(pentafluorophenyl)-porphyrin iron(III) chloride was also observed with rat liver microsomes. Previous chemoenzymatic synthesis studies of PTN afforded the same epoxide formation, this major oxidative compound was isolated and fully characterized as (1 R,10R)-epoxyparthenolide based on experimental and theoretical calculations of infrared (IR) and vibrational circular dichroism (VCD) data at the B3PW91/6-311G. Furthermore, for the first time, this metabolite was evaluated for trypanocidal and leishmanicidal activity. The mean inhibitory concentration (IC50) values were lower for PTN than its metabolite and showed significant cytotoxic effects for both parasites. This finding holds promise for addressing neglected diseases. (PTN L. L (L. Bip species germacrene skeleton extract addition However parameters pharmacokinetic evaluations Therefore investigation P450 P 450 P-45 system catalysts metachloroperbenzoic meta chloroperbenzoic 5,10,15,20tetrakispentafluorophenylporphyrin 5101520tetrakispentafluorophenylporphyrin tetrakispentafluorophenylporphyrin 5,10,15,20 tetrakis pentafluorophenyl porphyrin 5 10 15 20 ironIII iron III iron(III formation 1 ( R,10Repoxyparthenolide R10Repoxyparthenolide RRepoxyparthenolide R,10R epoxyparthenolide R 10R IR (IR VCD (VCD B3PW91/6311G. B3PW916311G BPWG B3PW91/6 311G. B3PW91 6 311G B PW G B3PW91/6-311G Furthermore time IC50 IC (IC50 parasites diseases (L P45 45 P-4 20tetrakispentafluorophenylporphyrin 5101520 5,10,15,2 2 10Repoxyparthenolide Repoxyparthenolide R10R RR 6311G B3PW91/6311G B3PW916 BPW B3PW91/ B3PW9 IC5 (IC5 P4 4 P- 510152 5,10,15, B3PW (IC 51015 5,10,15 5101 5,10,1 510 5,10, 51 5,10 5,1 5,

Microparticulated whey protein can be used as a fat substitute in foods to enhance their nutritional value and improve their sensory and rheological characteristics. Microparticulation denatures whey proteins through heat treatment, followed by shear rate control to determine the aggregate sizes formed. The processing method used during microparticulation can modify the protein denaturation rate, which may enable the application of new proteins. This study sought to develop a methodology for quantifying whey protein fractions in commercial samples before and after microparticulation at different concentrations and physical states. The developed methodology proved to be applicable because of its selectivity, quantification, detection limits, and precision. The analyzed samples exhibited a higher denaturation rate for β-lactoglobulin than α-lactoalbumin; the denaturation rate varied among samples due to differences in the microparticulation process. characteristics treatment formed states selectivity quantification limits precision βlactoglobulin β lactoglobulin αlactoalbumin α lactoalbumin α-lactoalbumin process

The inhibition of the fatty acid amide hydrolase (FAAH), an endocannabinoid system component, emerged as a potentially new therapeutic target for a range of clinical disorders such as acute and chronic pain. Some α-ketoheterocycle derivatives demonstrated interesting analgesic and anti-inflammatory activities in vitro. Ligand-Based Drug Design techniques such as knowledge graph convolutional networks (kGCN) and hologram quantitative structure-activity relationship (HQSAR) using α-ketoheterocycle derivatives from five different datasets were generated to discover the relation between the chemical structures and the inhibition activity. Meanwhile, structure-based drug design simulations as interaction fields (MIF), molecular docking, and ligand sites studies (LSI) from FAAH were performed using Autogrid software and FTmap/FTsite servers. The results of both studies were merged to propose predictive models. The resulting kGCN model demonstrated adequate accuracy area under the curve by receiver operating characteristic (AUC-ROC 0.7922). From contribution maps of the Ligand-Based Drug Design (LBDD) models and the generated probes using MIF and LSI, it was observed that the oxazole ring, the ketone group, and the apolar chain present in the structures of the inhibitors are important, besides the evidence of the Cys269 and Val270 residues importance for the potential interaction, confirmed by carried docking studies. These fragments and structural information can be used to carry out new FAAH potential inhibitors studies and report kGCN as an accurate classification technique. FAAH, , (FAAH) component pain αketoheterocycle α ketoheterocycle antiinflammatory anti inflammatory vitro LigandBased Ligand Based (kGCN structureactivity structure activity HQSAR (HQSAR Meanwhile structurebased based MIF, (MIF) LSI (LSI FTmapFTsite FTmap FTsite servers AUCROC AUC ROC 0.7922. 07922 0.7922 . 0 7922 0.7922) LBDD (LBDD ring group important Cys Cys26 Val Val27 technique (FAAH (MIF 0792 0.792 792 Cys2 Val2 079 0.79 79 07 0.7 7 0.

The essential oil extracted from Anemia tomentosa (EOAT) has shown larvicidal potential against Aedes aegypti, based on methods in vitro and in silico. Chromatographic and spectrometric techniques (gas chromatography-mass spectrometry (CG-MS), gas chromatography-flame ionization detector (GC-FID)), as well as mono and bidimensional nuclear magnetic resonance spectroscopy (NMR) were used to assess 10 essential oil components. Chemical composition of essential oil comprised 87.51% sesquiterpenes, with emphasis on presilphiperfolan-1-ol (42.13%) and silphiperfol-5-ene (19.47%). Larvicidal assay conducted in vitro with EOAT has evidenced potential cytotoxic activity up to 48 h exposure to it; mortality rate observed for A. aegypti larvae exposed to essential oil reached 100%. Study conducted in silico with chemical compounds deriving from the herein investigated plant species has evidenced its potential to inhibit acetylcholinesterase in A. aegypti. Activity of triquinane sesquiterpenes ranging from -6.8 to -8.2 kcal mol-1 stood out in comparison to that of temephos (-7.5 kcal mol-1). Chemical compounds identified in the investigated essential oil presented low human and environmental toxicity, as observed in absorption, distribution, metabolism and excretion, and toxicity (ADMETox) predictions. (EOAT chromatographymass chromatography mass CGMS, CGMS CG MS , (CG-MS) chromatographyflame flame GCFID, GCFID GC FID (GC-FID)) NMR (NMR 1 components 8751 87 51 87.51 presilphiperfolan1ol presilphiperfolanol presilphiperfolan ol 42.13% 4213 42 13 (42.13% silphiperfol5ene silphiperfolene silphiperfol 5 ene 19.47%. 1947 19.47% . 19 47 (19.47%) 4 it A 100 100% 6.8 68 6 8 -6. 8.2 82 2 -8. mol1 mol mol- 7.5 75 7 (-7. mol1. mol-1) absorption distribution excretion ADMETox (ADMETox predictions (CG-MS (GC-FID) 875 87.5 42.13 421 (42.13 194 19.47 (19.47% 6. -6 8. -8 7. (-7 (GC-FID 87. 42.1 (42.1 19.4 (19.47 - (- 42. (42. 19. (19.4 ( (42 (19. (4 (19 (1

Protium ovatum Eng. Burseraceae is an endemic species in Brazil used in traditional medicine. This study investigated the chemical variation and the in vitro antioxidant and antimicrobial properties of dichloromethane soluble fraction of hydrolate (DSFH) from leaves of P. ovatum collected from five different vegetation physiognomies within the Cerrado Goiano. The region was characterized based on the DSFH chemical composition by gas chromatography coupled to mass spectrometry (GC-MS) analysis. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) were performed to compare the different DSFHs from five Savannah regions in Brazil. The DSFHs from the Cerrado stricto sensu (CSS), Mata de Galeria (MG) and Cerradão (C) regions were grouped in the negative part of PC1, showing high similarity. Samples from the C and MG regions showed antioxidant activity of IC50 = 0.98 and 0.78 mg mL-1, respectively, and 0.250 mg mL-1 of butylated hydroxytoluene (positive control). DSFH from different regions exhibited antifungal activity against Candida albicans. The results show that the chemical composition and the biological activity of DSFHs can be affected according to the area of collection. Eng medicine (DSFH P Goiano GCMS GC MS (GC-MS PCA (PCA HCA (HCA CSS, CSS , (CSS) (MG (C PC1 PC similarity IC IC5 098 0 98 0.9 078 78 0.7 mL1, mL1 mL 1, 1 respectively 0250 250 0.25 mL- positive control. control . control) albicans collection (CSS 09 9 0. 07 7 025 25 0.2 02 2

Species from Pavonia genus (Malvaceae) are traditionally used as antioxidant, n anti inflammatory and antimicrobial remedies. Previous studies have revealed their diversity of specialized metabolites widely used in the development of new medicines. This is the first study on Pavonia glazioviana Gurke, a Brazilian species known as “Malva da Chapada”. The research led to identify fifteen compounds: 132 (S) hydroxy pheophytin a; and 132(S) hydroxy 173 ethoxyphaeophorbide, n decanol, cycloart 23Z ene 3β,25 diol, cycloart 24S 25 ene 3β,24 diol, sitosterol 3 O β D glucopyranoside, stigmasterol 3 O β D glucopyranoside, quercetin, acacetin, kaempferol, tiliroside, 5 hydroxy 3,7,8,4’ tetramethoxyflavone, 5,7 dihydroxy 3,8,4’ trimethoxyflavone, 5,7 dihydroxy 4’ methoxyflavone, 5,7,4’ trihydroxy 3,8 dimethoxyflavone and 5,7,4’ trihydroxy 3 methoxyflavone. The major flavonoids were tested for their antimicrobial activity, and the compound 5,7 dihydroxy 3,8,4’ trimethoxyflavone showed strong activity against Escherichia coli (MIC = 512 μg mL1), Pseudomonas aeruginosa (MIC = 512 μg mL1), Candida albicans (MIC = 512 μg mL1), Candida tropicalis (MIC = 512 μg mL1), Candida parapsilosis (MIC = 512 μg mL1), Aspergillus flavus (MIC = 512 μg mL1) and A. fumigantus (MIC = 512 μg mL1). The total phenolic content, flavonoid content, and radical scavenging potential were determined showing its great production of phenolics and flavonoids, along with interesting radical scavenging potential (DPPH EC50 = 6.36 ± 0.029 mg mL 1). Our findings contributed to characterize P. glazioviana as a source of methoxylated flavonoids with antimicrobial potential. Malvaceae (Malvaceae antioxidant remedies medicines Gurke Malva Chapada. Chapada . Chapada” compounds 13 S (S 132S 132(S 17 ethoxyphaeophorbide decanol Z 3β25 3β 3β,2 diol 2 3β24 24 glucopyranoside quercetin acacetin kaempferol tiliroside 3,7,8,4 3784 7 8 4 tetramethoxyflavone 57 5, 3,8,4 384 methoxyflavone 5,7,4 574 38 3, MIC 51 mL1, mL1 , A mL1. content DPPH EC EC5 636 6 36 6.3 0029 0 029 0.02 1. 1 1) P 3β2 3β, 3,7,8, 378 3,8, 5,7, 63 6. 002 02 0.0 3,7,8 37 00 0. 3,7, 3,7

The history of the discovery, use, and development of dyes is closely linked to the history of humanity itself. Among the first records of human civilization are cave paintings made from, e.g., fruits, plants, minerals, and insects. Over the centuries, using different techniques, colors have been given to all types of materials and products, from clothing to food. The chemicals responsible for colors are dyes - a vast collection of molecules of the most varied compositions, but which have in common the absorption of light within the visible window of the electromagnetic spectrum. This article aims not only to review the properties of some classes of natural dyes, their origins, and their applications but also to describe the various computational chemistry methods involved in designing new bio-inspired molecules. discovery use itself eg e g e.g. fruits plants minerals insects centuries techniques products food compositions spectrum origins bioinspired bio inspired e.g

RESUMO Regiões com climas semiáridos apresentam condições ambientais que resultam em estresses abióticos às plantas. A maior área de produção de melão (Cucumis melo L.) do Brasil, o Estado do Rio Grande do Norte, possui essas características climáticas. O uso de bioestimulantes nesses sistemas de produção pode mitigar os efeitos dos estresses abióticos e aumentar a produtividade e a qualidade dos frutos. O objetivo neste estudo foi avaliar as características fisiológicas e de produção do meloeiro, sob aplicação de bioestimulantes. Os bioestimulantes Acadian®, Folicist® e Nov@® foram aplicados e comparados ao tratamento controle (sem bioestimulantes), em melões ‘Goldex’ e ‘McLaren’. Nov@® proporcionou maior assimilação de CO2, transpiração e condutância estomática, assim como ascorbato peroxidase em ‘Goldex’ e ‘McLaren’. Maior catalase foi obtida pela aplicação de Nov@®, enquanto que o uso de Folicist® resultou em maior teor de malondialdeído. A cultivar McLaren apresentou o melhor desempenho fisiológico e bioquímico e a ‘Goldex’ o melhor rendimento. Folicist® promove adaptações fisiológicas aos estresses sem prejudicar a atividade fotossintética. Os bioestimulantes aumentaram a produtividade e o número de frutos por planta e promoveram adaptações fisiológicas às condições semiáridas. plantas Cucumis L. L Brasil Norte climáticas meloeiro Acadian Acadian® Folicist Nov Nov@ bioestimulantes, , bioestimulantes) ‘Goldex Goldex ‘McLaren. ‘McLaren . ‘McLaren’ CO2 CO estomática malondialdeído rendimento fotossintética semiáridas

ABSTRACT Regions with semi-arid climates have environmental conditions that result in abiotic stress to plants. The largest melon (Cucumis melo L.) production area in Brazil, the state of Rio Grande do Norte, has these climatic characteristics. Use of biostimulants in these production systems can mitigate effects of abiotic stress and increase yield and fruit quality. The objective in this study was to evaluate the physiological and production characteristics of melon, under the application of biostimulants. The biostimulants Acadian®, Folicist® and Nov@® were applied and compared to the control treatment (no biostimulants), in ‘Goldex’ and ‘McLaren’ melons. Nov@® led to higher CO2 assimilation, transpiration and stomatal conductance, as well as ascorbate peroxidase, in ‘Goldex’ and ‘McLaren’. Greater catalase was obtained with the application of Nov@®, while the use of Folicist® resulted in higher malondialdehyde content. The cultivar ‘McLaren’ exhibited the best physiological and biochemical performance, and ‘Goldex’ the best yield. Folicist® promotes physiological adaptations to stress without impairing photosynthetic activity. The biostimulants increased yield and number of fruits per plant and promoted physiological adaptations to semi-arid conditions. semiarid semi arid plants Cucumis L. L Brazil Norte quality Acadian Acadian® Folicist Nov Nov@ no biostimulants, , biostimulants) ‘Goldex Goldex ‘McLaren McLaren melons CO assimilation conductance peroxidase ‘McLaren. . content performance activity

Methods used to determine pesticide residues in teas typically require several laborious steps for sample preparation before analysis. In this study, a simple method based on solid-liquid extraction with low-temperature partitioning (SLE/LTP) and analysis by gas chromatography coupled to mass spectrometry (GC-MS) was optimized and validated for the determination of pesticide residues (pirimiphos-methyl, flutriafol, cyproconazole, and bifenthrin) in dehydrated green tea leaves. After low-temperature partitioning (LTP), the extract in acetonitrile was subjected to a clean-up step using primary secondary amine (PSA) and octadecylsilane (C18) as sorbents for chlorophyll removal. The optimized SLE/LTP-GC-MS method was validated, and it proved to be effective and selective for extracting pesticides from green tea samples, presenting limit of detection (LOD) and limit of quantification (LOQ) of 0.015 and 0.050 mg kg-1, respectively. Recovery ranged between 81-111%, coefficients of variation were less than 16% and coefficients of determination (R2) were greater than 0.990. The optimized and validated method was applied to green tea and 13 other tea varieties sampled in South and Southeast regions of Brazil. The pesticides under study were detected in some of those samples at values higher than the maximum residue limits (MRLs) allowed by the European Union. solidliquid solid liquid lowtemperature low temperature SLE/LTP SLELTP SLE LTP (SLE/LTP GCMS GC MS (GC-MS pirimiphosmethyl, pirimiphosmethyl pirimiphos methyl, methyl (pirimiphos-methyl flutriafol cyproconazole bifenthrin leaves LTP, , (LTP) cleanup clean up PSA (PSA C18 C (C18 removal SLE/LTPGCMS SLELTPGCMS LOD (LOD LOQ (LOQ 0015 0 015 0.01 0050 050 0.05 kg1, kg1 kg 1, 1 kg-1 respectively 81111%, 81111 81 111%, 111 81-111% 16 R2 R (R2 0990 990 0.990 Brazil MRLs (MRLs Union (LTP C1 (C1 LTPGCMS 001 01 0.0 005 05 kg- 81111% 8111 8 111% 11 81-111 (R 099 99 0.99 (C 00 0. 811 81-11 09 9 0.9 81-1 81-

This study details the preparation, antileishmanial assay, and in silico analysis of twenty 2-hydroxy-3-(1,2,3-triazolyl)propyl vanillin derivatives. These compounds were synthesized in three steps and evaluated against Leishmania infantum, Leishmania amazonensis, and Leishmania braziliensis promastigotes. Compounds 3s and 3t were the most effective, showing good activity against all Leishmania species tested. Molecular docking indicated that all compounds bind favorably to the sterol 14α-demethylase (CYP51) enzyme from L. infantum. ADMET (absorption, distribution, metabolism, excretion and toxicity) analysis indicated good oral bioavailability, non blood-brain barrier penetration, and high gastrointestinal absorption. Posaconazole and compounds 3e, 3s, and 3t remained stable in the CYP51 binding region during 100 ns molecular dynamics (MD) simulations. Root mean square deviation (RMSD) and root mean square fluctuations (RMSF) analyses from the MD trajectory revealed significant conformational fluctuations of the CYP51 N-terminal, suggesting occasional expulsion of 3e, potentially explaining its higher IC50 (half-maximal inhibitory concentration) values. Pairwise decomposition analyses from molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) calculations highlighted the importance of hydrophobic residues in interacting with the synthesized derivatives. preparation assay 2hydroxy31,2,3triazolylpropyl 2hydroxy3123triazolylpropyl hydroxytriazolylpropyl 2 hydroxy 3 1,2,3 triazolyl propyl 1 derivatives infantum amazonensis promastigotes s t effective tested 14αdemethylase αdemethylase 14α demethylase α CYP (CYP51 L absorption, absorption (absorption distribution metabolism toxicity bioavailability bloodbrain blood brain penetration 3e e CYP5 10 (MD simulations RMSD (RMSD RMSF (RMSF Nterminal, Nterminal N terminal, terminal N-terminal IC IC5 halfmaximal half maximal concentration values PoissonBoltzmann Poisson Boltzmann MM/PBSA MMPBSA MM PBSA (MM/PBSA 2hydroxy31 3triazolylpropyl triazolylpropyl 123 1,2, (CYP5 2hydroxy3 12 1,2 (CYP 2hydroxy 1,

The emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) stands for being the most serious epidemic (so far) of the 21st century. However, only a few computational studies have investigated the molecular mechanisms underlying the neutralization of the spike protein by antibodies of different classes. Hence, bioinformatic methods were employed to unravel the factors contributing to the remarkable neutralization capacity exhibited by specific antibodies. Initially, crystallographic structures of IgA monomeric / dimeric, IgG, and IgM antibodies binding with the receptor-binding domain region of the SARS-CoV-2 spike protein were retrieved. Subsequently, rigid molecular docking and molecular dynamic simulations were performed over 100 ns with explicit water solvation. Lastly, an energy decomposition was conducted to estimate the binding affinity using the last frames from molecular dynamics. The results revealed a higher binding affinity for both monomeric and dimeric forms of IgA antibodies against the spike protein. Additionally, a greater number of hydrogen bonds were observed during their interaction with the spike protein, as well as greater structural instability along the time and especially a more thermodynamically favorable interaction affinity. In this way, the research contributes a small piece to the complex puzzle of understanding the humoral immune response induced by the SARS-CoV-2 virus. SARSCoV2 SARSCoV SARS CoV (SARS-CoV-2 so far st century However classes Hence Initially IgG receptorbinding receptor SARS-CoV- retrieved Subsequently 10 solvation Lastly dynamics Additionally way virus (SARS-CoV- SARS-CoV 1 (SARS-CoV