Salim Madani - Academia.edu (original) (raw)
Papers by Salim Madani
![Research paper thumbnail of Antituberculosis: Synthesis and theoretical study of New Schiff base ligand; 2,2'-{(5-amino-1,3-phenylene) bis[nitrilo(E)methylylidene]}dibenzene-1,4-diol](https://attachments.academia-assets.com/106421014/thumbnails/1.jpg)
](Journal of Drug Delivery and Therapeutics, 2020
The ability to breathe and generate adenosine triphosphate is necessary to the persistence, physi... more The ability to breathe and generate adenosine triphosphate is necessary to the persistence, physiology and pathogenesis of Mycobacterium tuberculosis that causes TuB. By doing a theoretical study of a chemical compound, Schiff Base 2,2'-{(5-amino-1,3-phenylene) bis[nitrilo(E)methylylidene]}dibenzene-1,4-diol, where almost all biological activities have been studied theoretically exploiting a computer software PASS (Prediction of Activity Spectra for Substance) for enhancing Computer Aided Drug Designing, as well as studying the class of toxicity in the human body by GUSAR software, which showed biological activity against the tuberculosis epidemic that killed many people, and a protocol was proposed for prepared and study of the properties of this compound. Keywords: GUSAR software, Synthesis, Schiff base, Tuberculosis, Toxicity, PASS prediction.
Nanomaterials, 2020
To use shape memory materials based on poly (lactic acid) (PLA) for medical applications is essen... more To use shape memory materials based on poly (lactic acid) (PLA) for medical applications is essential to tune their transition temperature (Ttrans) near to the human body temperature. In this study, the combination of lactic acid oligomer (OLA), acting as a plasticizer, together with chitosan-mediated silver nanoparticles (AgCH-NPs) to create PLA matrices is studied to obtain functional shape memory polymers for potential medical applications. PLA/OLA nanocomposites containing different amounts of AgCH-NPs were obtained and profusely characterized relating their structure with their antimicrobial and shape memory performances. Nanocomposites exhibited shape memory responses at the temperature of interest (near physiological one), as well as excellent shape memory responses, shorter recovery times and higher recovery ratios (over 100%) when compared to neat materials. Moreover, antibacterial activity tests confirmed biocidal activity; therefore, these functional polymer nanocomposite...
Journal of Molecular Structure, 2020
An efficient method has been developed for the synthesis of ((Phenylcarbamoylmethyl-phosphonometh... more An efficient method has been developed for the synthesis of ((Phenylcarbamoylmethyl-phosphonomethyl-amino)-methyl)-phosphonic acid (PCMPA) under solvent free conditions using microwave irradiation. PCMPA was obtained in high yield under mild conditions by reaction of the 2-Amino-N-phenylacetamide (APA) with formaldehyde and phosphorous acid under microwave irradiation. Comparison between conventional and microwave-assisted synthesis was done by comparing total reaction time and percentage yield. The PCMPA was characterized by FTIR, Elemental analysis, 1 H, 13 C, 31 P NMR. Then, this molecule has been studied from a theoretical point of view in order to know the effects of the methylenephosphonic moiety, (eCH 2-P(O)(OH) 2), on their electronic, vibrational, thermodynamic and optical properties by means of Density Functional Theory (DFT) calculations, using the Gaussian09 program. The stable structure was optimized by using the hybrid B3LYP/6-31G method. In order to make comparative study between the started (APA) and obtained (PCMPA) molecules, different proprieties for this molecule were analyzed by means of the HOMO-LUMO proprieties, atomic. The global and local reactivity descriptors of the two molecules are calculated and discussed. Molecular electrostatic potential (MEP), Mulliken atomic charges and dipole moment were also performed by the DFT method.
Nanomaterials, 2019
Poly(lactic acid) (PLA) is one of the most commonly employed synthetic biopolymers for facing pla... more Poly(lactic acid) (PLA) is one of the most commonly employed synthetic biopolymers for facing plastic waste problems. Despite its numerous strengths, its inherent brittleness, low toughness, and thermal stability, as well as a relatively slow crystallization rate represent some limiting properties when packaging is its final intended application. In the present work, silver nanoparticles obtained from a facile and green synthesis method, mediated with chitosan as a reducing and stabilizing agent, have been introduced in the oligomeric lactic acid (OLA) plasticized PLA in order to obtain nanocomposites with enhanced properties to find potential application as antibacterial food packaging materials. In this way, the green character of the matrix and plasticizer was preserved by using an eco-friendly synthesis protocol of the nanofiller. The X-ray diffraction (XRD) and differential scanning calorimetry (DSC) results proved the modification of the crystalline structure as well as the cr...
Journal of Applied Polymer Science, 2019
This work pertains to the synthesis, characterization, DFT, and sorption studies of a novel polys... more This work pertains to the synthesis, characterization, DFT, and sorption studies of a novel polystyrene-supported 4-(5-mercapto-1,3,4-thiadiazol-2-ylimino) pentan-2-one Schiff bases from 5-amino-1,3,4-thiadiazole-2-thiol (PSAc5A) and acetylacetone chloromethylated polystyrene (PSAc). This material was characterized by FTIR, elemental analysis, transmission electron microscopy, and thermogravimetric analysis (TGA). The chelating properties of the newly synthesized polymer toward the divalent metal Cu(II), Mn(II), Zn(II), and Ni(II) ions in aqueous solutions was studied by means of batch equilibration technique as a function of contact time, pH, mass of resin, and concentration of metal ions using atomic absorption spectrometry (AAS). Results obtained from this investigation revealed that this polymer can be used to remove heavy metal ions from the aquatic environment. In addition, the molecular structural geometry, the theoretical description of charge distribution, chemical reactivity descriptors, frontier molecular orbitals, molecular electrostatic potential (MEP), and electronic and bonding nature of the monomer structure have been investigated by using the density functional theory (DFT) in order to gain insights into the nature of this compound.
This work is funded by MAT2017-88123-P. AS, CE and LP also acknowledge FJCI-2015-24405, IJCI-2015... more This work is funded by MAT2017-88123-P. AS, CE and LP also acknowledge FJCI-2015-24405, IJCI-2015-26432 and RYC-2014-15595 contracts from MINEICO, respectively.
Journal of Drug Delivery and Therapeutics, 2020
The ability to breathe and generate adenosine triphosphate is necessary to the persistence, physi... more The ability to breathe and generate adenosine triphosphate is necessary to the persistence, physiology and pathogenesis of Mycobacterium tuberculosis that causes TuB. By doing a theoretical study of a chemical compound, Schiff Base 2,2'-{(5-amino-1,3-phenylene) bis[nitrilo(E)methylylidene]}dibenzene-1,4-diol, where almost all biological activities have been studied theoretically exploiting a computer software PASS (Prediction of Activity Spectra for Substance) for enhancing Computer Aided Drug Designing, as well as studying the class of toxicity in the human body by GUSAR software, which showed biological activity against the tuberculosis epidemic that killed many people, and a protocol was proposed for prepared and study of the properties of this compound. Keywords: GUSAR software, Synthesis, Schiff base, Tuberculosis, Toxicity, PASS prediction.
Nanomaterials, 2020
To use shape memory materials based on poly (lactic acid) (PLA) for medical applications is essen... more To use shape memory materials based on poly (lactic acid) (PLA) for medical applications is essential to tune their transition temperature (Ttrans) near to the human body temperature. In this study, the combination of lactic acid oligomer (OLA), acting as a plasticizer, together with chitosan-mediated silver nanoparticles (AgCH-NPs) to create PLA matrices is studied to obtain functional shape memory polymers for potential medical applications. PLA/OLA nanocomposites containing different amounts of AgCH-NPs were obtained and profusely characterized relating their structure with their antimicrobial and shape memory performances. Nanocomposites exhibited shape memory responses at the temperature of interest (near physiological one), as well as excellent shape memory responses, shorter recovery times and higher recovery ratios (over 100%) when compared to neat materials. Moreover, antibacterial activity tests confirmed biocidal activity; therefore, these functional polymer nanocomposite...
Journal of Molecular Structure, 2020
An efficient method has been developed for the synthesis of ((Phenylcarbamoylmethyl-phosphonometh... more An efficient method has been developed for the synthesis of ((Phenylcarbamoylmethyl-phosphonomethyl-amino)-methyl)-phosphonic acid (PCMPA) under solvent free conditions using microwave irradiation. PCMPA was obtained in high yield under mild conditions by reaction of the 2-Amino-N-phenylacetamide (APA) with formaldehyde and phosphorous acid under microwave irradiation. Comparison between conventional and microwave-assisted synthesis was done by comparing total reaction time and percentage yield. The PCMPA was characterized by FTIR, Elemental analysis, 1 H, 13 C, 31 P NMR. Then, this molecule has been studied from a theoretical point of view in order to know the effects of the methylenephosphonic moiety, (eCH 2-P(O)(OH) 2), on their electronic, vibrational, thermodynamic and optical properties by means of Density Functional Theory (DFT) calculations, using the Gaussian09 program. The stable structure was optimized by using the hybrid B3LYP/6-31G method. In order to make comparative study between the started (APA) and obtained (PCMPA) molecules, different proprieties for this molecule were analyzed by means of the HOMO-LUMO proprieties, atomic. The global and local reactivity descriptors of the two molecules are calculated and discussed. Molecular electrostatic potential (MEP), Mulliken atomic charges and dipole moment were also performed by the DFT method.
Nanomaterials, 2019
Poly(lactic acid) (PLA) is one of the most commonly employed synthetic biopolymers for facing pla... more Poly(lactic acid) (PLA) is one of the most commonly employed synthetic biopolymers for facing plastic waste problems. Despite its numerous strengths, its inherent brittleness, low toughness, and thermal stability, as well as a relatively slow crystallization rate represent some limiting properties when packaging is its final intended application. In the present work, silver nanoparticles obtained from a facile and green synthesis method, mediated with chitosan as a reducing and stabilizing agent, have been introduced in the oligomeric lactic acid (OLA) plasticized PLA in order to obtain nanocomposites with enhanced properties to find potential application as antibacterial food packaging materials. In this way, the green character of the matrix and plasticizer was preserved by using an eco-friendly synthesis protocol of the nanofiller. The X-ray diffraction (XRD) and differential scanning calorimetry (DSC) results proved the modification of the crystalline structure as well as the cr...
Journal of Applied Polymer Science, 2019
This work pertains to the synthesis, characterization, DFT, and sorption studies of a novel polys... more This work pertains to the synthesis, characterization, DFT, and sorption studies of a novel polystyrene-supported 4-(5-mercapto-1,3,4-thiadiazol-2-ylimino) pentan-2-one Schiff bases from 5-amino-1,3,4-thiadiazole-2-thiol (PSAc5A) and acetylacetone chloromethylated polystyrene (PSAc). This material was characterized by FTIR, elemental analysis, transmission electron microscopy, and thermogravimetric analysis (TGA). The chelating properties of the newly synthesized polymer toward the divalent metal Cu(II), Mn(II), Zn(II), and Ni(II) ions in aqueous solutions was studied by means of batch equilibration technique as a function of contact time, pH, mass of resin, and concentration of metal ions using atomic absorption spectrometry (AAS). Results obtained from this investigation revealed that this polymer can be used to remove heavy metal ions from the aquatic environment. In addition, the molecular structural geometry, the theoretical description of charge distribution, chemical reactivity descriptors, frontier molecular orbitals, molecular electrostatic potential (MEP), and electronic and bonding nature of the monomer structure have been investigated by using the density functional theory (DFT) in order to gain insights into the nature of this compound.
This work is funded by MAT2017-88123-P. AS, CE and LP also acknowledge FJCI-2015-24405, IJCI-2015... more This work is funded by MAT2017-88123-P. AS, CE and LP also acknowledge FJCI-2015-24405, IJCI-2015-26432 and RYC-2014-15595 contracts from MINEICO, respectively.