Said Byadi

Said Byadi
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Said verified their affiliation via an institutional email.
Verified
Said verified their affiliation via an institutional email.
Hokkaido University | Hokudai

PhD Degree
Postdoc

About

56
Publications
0
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396
Citations
Introduction
Said Byadi currently works at Hokkaido university. Said does research in cancer research modeling, Chemoinformatics, Photochemistry, Theoretical Chemistry and Physical Chemistry. Their most recent publication is 'Selective synthesis of novel quinolones-amino esters as potential antibacterial and antifungal agents: Experimental, Mechanistic study, Docking and Molecular Dynamic Simulations'.

Publications

Publications (56)
Article
Background Bcl-2 family plays an essential role in the cell cycle events incorporating survival, proliferation, and differentiation in normal and neoplastic neuronal cells. Thus, it has been validated as a principal target for the treatment of cancer. For this reason, we will build a model based on a large number of Bcl-2 inhibitors to predict the...
Article
The recent outbreak of COVID-19 (Coronavirus Disease 2019), caused by a novel SARS-CoV-2 virus, has led to public health emergencies worldwide where time is as important as equipment to save lives. Antimalarial drugs such as hydroxychloroquine and chloroquine derivatives are used in emergencies but they are not suitable for patients with high blood...
Article
Full-text available
In this study, a quantitative structure‐activity relationship (QSAR) model of anticancer activity against myeloid cell leukemia 1 (Mcl‐1) for a series of 41 tricyclic indole diazepinone derivatives is established. Three different modeling methods, multiple linear regression (MLR), partial least square (PLS), and artificial neural network (ANN) are...
Article
A database of 300 compounds was virtually screened and docked against Bcl-2 protein; the stability of the best-formed complex was evaluated through Molecular dynamics, the top ten compounds with the best in-silico complexation affinities were synthesized, and their In-vitro cytotoxic activity was examined. Thiazolidinone (4e) and isoxazoline (4a-d)...
Article
The strong spreads of bacterial infections, caused inter alia by the strong bacterial resistance to drugs, have impelled scientists to look for new antimicrobial agents. A series of Curcumin derivatives with heterocyclic moiety have been evaluated, in terms of MIC (Minimum Inhibitory Concentration), because of their antibacterial activity against G...
Preprint
In this manuscript we present the strategy for modeling of the photoswitch properties (maximum absorption wavelength and thermal half-life of photoisomers) of visible-light azo-photoswitches using structural data. We compile a comprehensive data set from literature sources and perform a rigorous benchmark to select the best feature type and modelin...
Preprint
DOPtools (Descriptors and Optimization tools) platform is a Python library for calculation of chemical descriptors and hyperparameters optimization, building and validation of QSPR models. While a variety of existing tools and libraries can calculate various molecular de- scriptors, their output format is often unique, which complicates their conne...
Article
Full-text available
The current study explores the removal of two organic dyes: Reactive Red 141, an anionic dye, and Methylene Blue, a cationic one, via adsorption onto a novel animal-derived biomaterial known as Cuttlebone (Sepia Officinalis). Before conducting experiments, an analysis of the biomaterial was performed. Subsequently, a sequence of experiments was und...
Article
Satureja calamintha nepeta is a plant native to northwestern Morocco. The purpose of this investigation is to identify the chemical composition and evaluate the antibacterial of the essential oil extracted from this plant. Firstly, a quality inspection of the plant was carried out to quantify its level of metals, especially the heavier ones, using...
Article
In this study, a novel compound, bis-isoxazoline-thiosemicarbazone (BIT), was synthesized and tested for its ability to protect carbon steel from corrosion in a 1M HCl solution. The compound's structure was confirmed using spectroscopic techniques such as 1H NMR, 13C NMR, and HRMS. Various methods, including mass loss analysis, potentiodynamic pola...
Article
Over the last decade, the effectiveness of phytochemicals as corrosion inhibitors in acid environments has been confirmed. The study shows that using plants could be a cost-effective and environmentally friendly alternative to synthetic inhibitors that can be expensive and dangerous. In particular, the inhibitory properties and the adsorption behav...
Article
Full-text available
To explore the potential of new ecological corrosion inhibitors, we investigated the mechanism of corrosion inhibition in carbon steel using Halopitys incurvus , an algal extract available in both crude and chromatographic fractions, in a 0.5 M H 2 SO 4 medium. Various methods were employed, including gravimetry, electrochemical impedance spectrosc...
Article
Full-text available
Gravimetric, electrochemical, surface investigation, RSM and theoretical computational studies, using DFT and MD, were employed to investigate Ecorr inhibition of MS surfaces in 0.5 M H2SO4, by a worm expelling drug (Wormin® MBZ). The results from computational and RSM optimization and experimental methodologies were all in good accord. After 24 h,...
Article
Full-text available
In the current study, a new β-amino-α,β-unsaturated ketone-based himachalene ((1S,3R,8R)-9-amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodec-9-en-11-one) (4) was synthesized from β-himachalene (1) extracted from essential oil of Atlas Cedar. The β-amino-α, β-unsaturated ketone product (4) was characterized by 1D NMR (1H, 13C) and 2D...
Article
Full-text available
In this work, we studied the inhibitory effect of two indazole derived compounds named 2-methyl-6-nitro-2Hindazole (6NI2) and 1-ethyl-6-nitro-3a,7a-dihydro-1H-indazole (6NE1) on the corrosion of C38 steel in 1 M HCl solution, using electrochemical impedance spectroscopy, potentiodynamic polarization, and mass loss measurements in different concentr...
Preprint
Full-text available
Conformational, spectroscopic and electronic behaviors of the 2.3.4-trimethyl pentane (2.3.4-TMP) molecule were carried out based on density functional theory DFT calculations with the long-range dispersion correction through CAM-B3LYP and WB97XD levels at aug-cc-pvtz basis set. Electronic properties of this molecule, such as HOMO-LUMO, molecular s...
Article
Copper removal by adsorption from an aqueous solution was tested onto the Oyster Shells (OS) powder as an inexpensive adsorbent material. The effect of process parameters such as pH, initial pollutant concentration, adsorbent mass, and contact time on the copper removal in batch experiments conditions was investigated using an experimental design m...
Presentation
Full-text available
Accordingly to the antibiotic-resistance bacteria, Quantitative structure-activity relationship (QSAR) approaches, which enhance the rational design of new active compounds, are used as a crucial tool to screen compounds databases for disclosing the relationship between structural features and their biological activities, and also to fight against...
Article
In the current study, natural (R)-carvone was utilized as a starting material for the efficient synthesis of two series of isoxazoline derivatives bearing the 1,3,4-thiadiazole moiety. The new compounds were obtained in good yields and were characterized by 1H and 13C NMR and HRMS analysis. The newly synthesized monoterpenic isoxazoline 1,3,4-thiad...
Article
In the current study, (R)-carvone was utilized as a starting material for the efficient synthesis of several hybrid compounds of the type pyrazole-isoxazole 4a-l and pyrazole-1,2,3-triazole 5a-c using 1,3-dipolar cycloaddition reaction. The target products were obtained in good yields and were characterized by NMR (¹H and ¹³C) and HRMS analysis. Th...
Article
Full-text available
The adsorption capability of the series of some Macrocyclic Polyether compounds containing 1, 3, 4-thiadiazole entity n-MCTH (n = 1-5), especially 3- MCTH, 4-MCTH and 5 MCTH, and their protonated forms, was studied in the light of DFT quantum modeling and Monte Carlo dynamics calculations. Sensitivity to corrosion has been quantified using the degr...
Article
Full-text available
Corrosion inhibition effect of aqueous polyethylene glycol (PEG) on cold-rolled steel corrosion in 1.0 M HCl solution was studied using weight loss, electrochemical potentiodynamic polarization, quantum chemical computation, molecular dynamics simulation, and scanning electron microscopy (SEM) analytical techniques. The effect of immersion time, in...
Article
In this research paper, we report the cytotoxic and apoptotic effects of 1,2,3-triazole derivatives in a unique 7a–g or hybrid form with isoxazoline 8a–g using the eugenol as a precursor in HT-1080 fibrosarcoma, MCF-7, and MDA-MB-231 breast carcinoma, and A-549 lung carcinoma. Data obtained on the cytotoxic effects have shown that hybrid compounds...
Article
A new series of four gem-dichlorocyclopropane-pyrazole hybrids 3a-d have been synthesized from (R)-carvone, using a two-step procedure consisting of dichlorocyclopropanation under phase transfer catalysis conditions followed by a 1,3-dipolar cycloaddition reaction of the obtained cyclopropanic product with diarylnitrilimines. The structure of the t...
Article
A series of C(3)-mono-substituted isoxazoline of type mono- and bis-isoxazoline, have been prepared from (R)-carvone 1 in a two-step procedure. First, (R)-carvone was treated with O-methoxy-benzaldoxime via a 1,3-dipolar cycloaddition reaction. The resulting mono-isoxazoline 2 was then converted into bis-isoxazoline(3), followed by an optimization...
Article
This study aimed to analyze the cytotoxic and apoptotic effects of isoxazoline derivatives with monoterpene scaffold 9a–e in HT-1080 fibrosarcoma, MCF-7, and MDA-MB-231 breast carcinoma, and A-549 lung carcinoma. The cytotoxic effects data revealed that compounds 9a-e generally induced significant cell growth inhibition in all cell lines, with IC50...
Article
For carbon steel (CS) in a corrosive hydraulic acid solution, various quantities of the molecule 3-phenyl-isoxazoline-carvone (PIC) were employed (1M; HCL). The inhibitory effects of the 3-phenyl-isoxazoline-carvone (PIC) were evaluated by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), weight loss, surface morphol...
Article
A novel mono-isoxazole was synthesized from (R)-Carvone and O-methoxy-benzaldoxime, via a [3+2] cycloaddition reaction. The newly obtained mono-isoxazole has been fully characterized by HRMS and NMR spectroscopy.3-(2-methoxyphenyl)-isoxazole-carvone (MIC) was synthesized and studied for its anti-corrosion effect on carbon steel in 1 M HCl at 298 K....
Preprint
Full-text available
In this research work, we study the structural, optical, electronic and photovoltaic properties of eight thiophene-based π-conjugated organic molecules using quantum methods namely time-dependent density functional theory(TD-DFT). In particular, we identify the relationships between the chemical structure of these π-conjugated organic molecules and...
Article
Full-text available
The adsorption of azelaic acid dihydrazide as an environmentally friendly mild steel corrosion inhibitor on the iron surface was modeled in this study. We used density functional theory (DFT) calculations and Monte Carlo (MC) and molecular dynamics (MD) simulations to illustrate the interactions engaged. The interaction of the azelaic acid derivati...
Article
Full-text available
The health pandemic (covid-19) caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected, to date, over 233 million people and over 4.77 million deaths worldwide. Therefore, it is important to offer a wide understanding of the ability of potential antiviral biomolecules to combat this virus, which begins to develop new...
Article
In this study, the adsorption of Cytisine derivatives as an eco-friendly inhibitor for mild steel corrosion [1,2] on the iron surface was modeled using density functional theory (DFT) calculations and the Monte Carlo (MC) as well as Molecular dynamics (MD) simulations to elucidate the interactions involved. Firstly, the interaction of these inhibit...
Article
In this study, the adsorption of Cytisine derivatives as an eco-friendly inhibitor for mild steel corrosion [1,2] on the iron surface was modeled using density functional theory (DFT) calculations and the Monte Carlo (MC) as well as Molecular dynamics (MD) simulations to elucidate the interactions involved. Firstly, the interaction of these inhibit...
Presentation
Problematic: The serious problem of microorganisms increasing resistance to conventional chemicals and drugs has impelled scientists to search and discover new antimicrobial sources, such as plants derivatives [1]. These plants are likely to afford further new antibiotics in the future. However, the application of plant extracts or pure natural com...
Presentation
Problematic: The serious problem of microorganisms increasing resistance to conventional chemicals and drugs has impelled scientists to search and discover new antimicrobial sources, such as plants derivatives [1]. These plants are likely to afford further new antibiotics in the future. However, the application of plant extracts or pure natural com...
Article
A new selective synthesis of novel quinoline carboxamides was developed by the N-alkylation reaction of methyl (2-oxo-1,2- dihydroquinolin-4-yl)-L-alaninate via phase transfer catalysis in a basic medium at room temperature. The compounds were obtained in excellent yields (70-90%) and characterized by ¹H, ¹³CNMR spectroscopy and mass spectra. In ad...
Article
In this study, different QSAR approaches based on the multiple linear regression (MLR), the kernel-based Partial Least-Square (kPLS) and Pharma-RQSAR models have been applied to investigate the relationship between chemical structure descriptors of thiadiazole derivatives and their anticorrosion activity. The screened classical descriptors were fir...
Article
In this study, different QSAR approaches based on the multiple linear regression (MLR), the kernel-based Partial Least-Square (kPLS) and Pharma-RQSAR models have been applied to investigate the relation- ship between chemical structure descriptors of thiadiazole derivatives and their anticorrosion activity. The screened classical descriptors were f...
Article
In the current study, natural (R)-carvone was used as starting material for the efficient synthesis of several 1,2,3-triazole derivatives. The produced products were obtained in good yields and characterized by 1H and 13C NMR and HRMS analysis. The newly synthesized monoterpenic 1,2,3-triazole 4 and derivatives were analyzed by viability tests (MTT...
Poster
Full-text available
QSAR investigation of Bcl-2 inhibitors based on 2D-binary fingerprint.
Article
Because of their availability, lower cost, biodegradability, respect for health, environmental standards and their extremely high efficiency [Benmessaoud Left D, Zertoubi M, Irhzo A, Azzi M, Revue: Huiles et extraits de plantes comme inhibiteurs de corrosion pour différents métaux et alliages dans le milieu acide chlorhydrique, J Mater Environ Sci...
Article
The conformational stability and internal rotation barriers, HOMO-LUMO gap and related properties, molecular static polarizability and hyperpolarizability parameters, and the NBO delocalization energies associated with the internal charge transfer (ICT) of 2.2.3-trimethylpentane in the ground state were carried out taking into account the long rang...
Article
In this paper, we present the quantum electronic study of iso-octane, based on MP2 and B3LYP methods using the 6-311++ G(d,p) basis set. In addition to conformational stability and internal rotation barriers studies, the delocalization energies associated with the internal charge transfer (ICT) within each of the six lowest energy conformers were e...
Poster
Full-text available
Reposant sur une compétitivité et une recherche du profit sans limites, le modèle libéral actuel crée massivement des exclus dont le cantonnement identitaire constitue le premier handicap à sa pérennité. C’est pourquoi, des économistes contemporains prônent pour un capitalisme dit « patient », qui est à la fois rationnel et altruiste, d’où la durab...

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Question
Probiotics are friendly microorganisms living in our GI tract that offer many health benefits

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