bis-Schiff Base Research Articles

Inspired corrosion resistance of copper mediated by multiple ethoxy units linker included indazole based bis-Schiff base dyes in NaCl solution

In this study, hydrophilic multiple ethoxy units linkage chain included bis-Schiff base dyes (SBs 1–3) were designed and synthesized for strengthening corrosion resistance of copper in NaCl solution. The corrosion resistance and corrosion inhibition mechanism of the target dyes for copper were investigated in 3.0 wt% NaCl solution. The adsorption of these dyes on copper surface was revealed by Fourier transform infrared spectroscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS) revealed the adsorption of these dyes containing CN double bonds on copper surface, achieving excellent corrosion inhibition efficiency. The electrochemistry shows that the dyes were able to inhibit the corrosion of copper in sodium chloride solution, and the corrosion inhibition efficiency reached the peak value at a concentration of 1.00 mM. It is noted that the corrosion inhibition efficiency increased with the number increase of ethoxy units. The kinetic potential polarization curves indicate that the dyes were anodic corrosion inhibitors, which could inhibit the anodic reaction process of corrosion. The adsorption of corrosion inhibitor these dyes on copper surface followed Langmuir isothermal adsorption model.

Solid acid-catalyzed green synthesis of bis-Schiff bases: Spectroscopic, DFT, molecular docking, and ADMET studies

This research examines the green synthesis of bis-Schiff bases with benzyl substitutions at 3,4-dimethoxy and 3,4,5-trimethoxy positions through solvent-free microwave-assisted condensation between para-phenylenediamine and 3,4-dimethoxybenzaldehyde (I) and 3,4,5-trimethoxybenzaldehyde (II), using sulfated-TiO2 as a solid acid catalyst. The structures were confirmed through various physicochemical and spectroscopic techniques, including IR, ¹H NMR, ¹³C NMR, and SC-XRD. The compound II crystallized in the monoclinic system (space group of P-21/c). The primary objective was to explore the geometry using both experimental methods and density functional theory (DFT) with the B3LYP/6–311 G (d,p) level. A comparison of experimental (FT-IR, NMR, SC-XRD) and simulated data showed strong agreement. Additionally, Hirshfeld analysis, ELF, LOL, and RDG topological studies were performed. Docking simulations on the 2V54 monkeypox target protein revealed binding affinities, with compounds I and II. The target protein had a binding energy of 4.83 and −4.98 kcal/mol with I and II. ADMET predictions further demonstrated the pharmacological profile of the synthesized compounds.

Synthesis, biological and computational evaluation of benzoxazole hybrid analogs as potential anti-Alzheimer's agents.

Aim: Current study aims exploration of bis-benzoxazole bearing bis-Schiff base scaffolds (1-16) as anti-Alzheimer's agents.Materials & methods: 2-aminophenol is used as starting materials which react with different reagents in different step to give us bis-benzoxazole bearing bis-Schiff base analogs. NMR and HREI-MS techniques were used for characterization. All derivatives demonstrated varied range of activities with IC50 values 1.10±0.40-24.50±0.90μM against acetylcholinesterase (AChE) and 1.90±0.70-28.60±0.60μM against butyrylcholinesterase (BuChE) in contrast to donepezil. In both cases, analog-3 was found most potent. Molecular docking explored modes of interactions between scaffolds and receptor sites of targeted enzymes.Conclusion: This study offering promising approach for optimization and development of potent inhibitors of cholinesterase enzymes.

Experimental and computational profiling of novel bis-Schiff base derivatives bearing α-naphthalene moiety as potential tyrosinase inhibitors

A library of novel bis-Schiff base derivatives (2a-u) of α-naphthalene moiety was successfully synthesized by four step reactions. Following structural elucidation, these products were evaluated for their in vitro tyrosinase inhibitory potential. In the series, nine derivatives (2e, 2r, 2t, 2 g, 2 u, 2p, 2a, 2d, and 2 h) attributed excellent inhibitory activity in the range of IC50 values from 2.3 ± 1.7 to 17.6 ± 0.9 µM superior to the standard drug kojic acid. Similarly, four compounds showed significant activities near to the standard while the remaining eight compounds displayed good to moderate inhibition with IC50 values from 29.3 ± 2.9 to 63.2 ± 1.1 µM. The molecular docking investigations for most active compounds (2e, 2r, 2t, 2 g, 2 u, 2p, 2a, 2d, and 2 h) form high stability in binding site of the tyrosinase active site, than standard kojic acid. Frontier molecular orbitals, such as HOMO and LUMO to show the charge transfer from molecule to biological medium and MEP map to show the chemically reactive zone appropriate for drug action, are calculated using TD-DFT. Besides, the drug-likeness prediction showed that these compounds showed a desirable property, such as high intestinal absorption, large volume of distribution, good BBB penetration, and low toxicity. These bis-Schiff bases have a high oral bioavailability, which can categorized as a unique drug candidate in future.

Synthesis, spectroscopy and biological investigation via DFT, ADMET and molecular docking of Thiadiazole/Oxadiazole based bis-Schiff bases: A potential towards diabetes and microbes

A novel series of varied substituted thiadiazole/oxadiazole based bis-Schiff base derivatives (1–10) was synthesized and characterized using NMR (13CNMR and 1HNMR) and HREI-mass spectrometry. To determine their anti-diabetic potential, these analogues were examined against α-amylase and α-glucosidase. These compounds demonstrated varied inhibitory range between IC50 = 1.10 ± 0.50 to 21.40 ± 0.20 µM (α-amylase) and 2.50 ± 0.05 to 21.40 ± 0.10 µM (α-glucosidase), when contrasted with Acarbose, a well-known marketed drug (IC50 = 3.16 ± 0.22 &4.8 ± 0.21 µM for α-amylase and α-glucosidase respectively). Analog-9 having tri-fluoromethyl group at para position of benzene ring emerged as lead candidate among these synthesized compounds. The effective activity of compound-9 may be due to involvement of fluoro atoms interacting via hydrogen-bonding with the selected sites of diabetic enzymes, α-amylase and α-glucosidase. Furthermore, for exploration of binding interactions of potent drugs and reactivity of potent analogues, molecular docking as well as DFT was performed. For investigation of drug likeness and toxicity, ADME analysis was also conducted.

ESIPT performance bis-Schiff base for multifunctional detection of Pb2+, Mg2+ and Al3+ ions through “turn-on” response and its biological application

ESIPT performance bis-Schiff base for multifunctional detection of Pb2+, Mg2+ and Al3+ ions through “turn-on” response and its biological application

Long non-coding intergenic RNA, LINC00273 induces cancer metastasis and stemness via miRNA sponging in triple negative breast cancer

LncRNAs and miRNAs, being the master regulators of gene expression, are crucial functional mediators in cancer. Our study unveils the critical regulatory role of the metastatic long non-coding RNA LINC00273 as the master regulator of oncogenes involved in cancer metastasis, stemness, and chemoresistance via its miRNA sponging mechanism. M2 (a salt of bis-Schiff base) mediated G quadruplex (G4) stabilization at the LINC00273 gene promoter remarkably inhibits LINC00273 transcription. Therefore, low-level LINC00273 transcripts are unable to efficiently sponge the miRNAs, which subsequently become available to bind and downregulate their target oncogenes. We have observed significantly different global transcriptomic scenarios in LINC00273 upregulated and downregulated circumstances in MDA-MB-231 triple-negative breast cancer model. Additionally, we have found the G4 sequence in the LINC00273 RNA to play a critical role in miRNA sequestration. miRNAs (miR-6789-5p, miR200b, miR-125b-5p, miR-4268, miR3978) have base pairing complementarity within the G4 region of LINC00273 RNA and the 3′-UTR (untranslated region) of MAPK12, TGF-β1, and SIX-1 transcripts. We have reported TGF-β1, SIX-1, and MAPK12 to be the direct downstream targets of LINC00273. The correlation between abnormal expression of lncRNA LINC00273 and TNBC aggressiveness strongly evidenced in our study shall accelerate the development of lncRNA-based anti-metastatic therapeutics.

Novel benzimidazole-based thiazole derivatives as a magic bullet for controlling diabetes mellitus based on synthetic and computational approaches

Hyperglycemia, a condition in which blood sugar level rises by the action of α-amylase and α-glucosidase enzymes in hydrolysis of macromolecules (carbohydrates) into smaller units (glucose) results in diabetes mellitus. There is high demand for an effective inhibitor to overcome this global health issue. In this regard, we have synthesized benzimidazole derived thiazole based bis-Schiff base derivatives (1–14) and characterized structurally via spectroscopic analysis, such as 1H NMR, 13C NMR and HREI-MS. Anti-diabetic evaluation of these compounds was conducted in contrast to standard drug Acarbose (IC50 = 8.30 ± 0.20 µM, 9.30 ± 0.10 µM). In the series, analog 8 (IC50 = 3.50 ± 0.20 µM for α-amylase and 4.20 ± 0.20 µM for α-glucosidase) displayed immense potency than the standard drug. All the potent derivatives were further studied via molecular docking to investigate protein–ligand interaction (PLI). Moreover, ADME analysis was also performed for the exploration of the drug properties of the potent analogs which strengthen the drug profile of lead compounds.

In vitro and in silico analysis for elucidation of α-amylase and α-glucosidase: Synthesis, structural confirmation and drug likeness of benzothiazole derived thiazole base bis-Schiff base derivatives

In this study, we have synthesized S-substituted benzothiazole derived thiazole bearing bis-Schiff base derivatives (1–19) and characterized via different spectroscopic techniques including NMR and HR-EIMS and then screened against α-amylase and α-glycosidase. All the analogues show excellent inhibitory capability. Analogues 1 (IC50 = 3.18 ± 0.72 µM and 2.30 ± 1.80 µM) and 4 (IC50 = 1.40 ± 0.59 µM and 2.10 ± 0.78 µM) were found to be the strongest among the all in contrast with standard drug acarbose (IC50 = 4.30 ± 0.18 and 6.45 ± 1.84 µM) for α-amylase and α-glycosidase. Some derivatives show good potency against both the enzymes while few were found moderately potent. For all the molecules structure–activity relationship was carried to determine the decrease/increase in potency due to steric hindrance, bulky nature, position, type, size, quantity of the substituent/s on phenyl rings. Molecular docking and ADME analysis were carried out to signify the binding interactions of the most potent derivatives with the active site of enzymes.

Green synthesis of a novel bis-Schiff base derived from 4-N, N-dimethylaminobenzaldehyde and hexamethylenediamine: DFT study

The study focuses on the green synthesis of a novel bis-Schiff base (EE) derived from 4-N, N-dimethylaminobenzaldehyde, and hexamethylenediamine. The structural properties of the bis-Schiff base were investigated using experimental methods such as IR, 1HNMR, 13CNMR, and elemental analyses (CHN). Computer simulation using Gaussian03 software at DFT/B3LYP/6–311 G (d, p) level of theory was also used to identify the structural parameters, geometrical isomers, conformational analysis, Mulliken charges, optical properties, frontier orbitals, electrostatic potential map and chemical reactivity descriptors of the bis-Schiff base. The formation mechanism of EE and its geometrical isomers were studied. The study compares theoretical and experimental IR, 1HNMR, and 13CNMR spectra, highlighting the importance of green chemistry in reducing toxic organic solvents and chemicals.

Novel Nickel(II) complex bearing acenaphthenequinone based thiosemicarbazone bis-Schiff Base: Synthesis, characterization, linkage isomers, antitumor activity, DFT, and DNA docking simulation

The synthesis of a new nickel(II) coordination complex bearing acenaphthenequinone bis(thiosemicarbazone), [NiL], a N2S2 tetradentate bis-Schiff base ligand (H2L), under reflux and sonochemical conditions is reported. These new compounds (H2L and [NiL]) have been characterized by using various techniques such as FT-IR, 1H NMR, ESI-Mass spectrometry, UV–Vis, TGA, and elemental analysis. In addition, molecular structure of the ligand, (H2L)2.4DMSO.H2O, and complexes [NiL]3.2.5CH3OH.0·5H2O (1) and [NiL].CH3CN (2) have been determined by single crystal X-ray diffraction studies. The molecular structures of the nickel(II) complexes (1 and 2) revealed that they are structural isomers differing in their chelate ring arrangements (symmetric 5–5–5-trichelate system for 1 and asymmetric 4–6–5-trichelation for 2). In addition, the anticancer activity of H2L and its nickel(II) complex, [NiL], have been evaluated against human breast cancer cell line (MCF-7) using colorimetric 3-(4,5-dimethylthiazol-2yl)-2,5-diphenyl tetrazolium bromide (MTT) assay. The cytotoxicity of both compounds was compared with two standard anticancer drugs, cisplatin and oxaliplatin. Density functional theory (DFT) calculations were done to predict the chemical reactivity of H2L and complexes 1 and 2. Furthermore, DNA binding with H2L and [NiL] was performed using docking simulation to reveal that acenaphthenequinone and amine groups in thiosemicarbazone moieties in both ligand and complex are responsible for the groove binding to DNA via the formation of hydrogen, pi-anion, and pi-sigma bonds.

Synthesis, crystal structures and urease inhibition of nickel(II), copper(II), zinc(II) and molybdenum(VI) complexes derived from N,n’-bis(4-bromosalicylidene)-1,3-propanediamine

Three new trinuclear complexes containing either nickel(II), copper(II) or zinc(II), [Ni3L2(NO3)2(CH3OH)2]·2CH3OH (1), [Cu3Br2L2] (2), [Zn3L2(NCS)2(CH3OH)2]·0.5CH3OH·0.5H2O (3), and a new dioxidomolybdenum(VI) complex, [MoO2L] (4), have been prepared from the bis-Schiff base N,N’-bis(4-bromosalicylidene)-1,3-propanediamine (H2L) with various metal salts in methanol. The complexes were characterized by elemental analysis, IR and UV–Vis spectra. Molecular structures were confirmed by single crystal X-ray diffraction experiments. The Ni ions in 1 adopt an octahedral coordination environment, bridged by phenolate oxygen and nitrate ligands. The Cu ions in 2 are square pyramidal and square planar, and the Zn ions in 3 are square pyramidal and octahedral. The metal atoms in 2 and 3 are bridged by phenolate oxygen donors. The Mo ion in 4 is octahedral. The Schiff base ligand coordinates to the metal atoms through two phenolate O and two imino N donors. Biological assays revealed that the nickel and copper complexes have effective urease inhibition.

Bis-Schiff base for selective detection of Al(III) and citric acid: Real sample analysis, anticancer potential and docking study

A novel bis-Schiff base 4 has been synthesized in this manuscript, it is well characterised by different spectroscopic technique such as FT-IR, 1H &13C NMR spectroscopy and Mass spectrometry, TGA analysis has done to check the thermal stability of compound 4 and it complexes with Al(III) and citric acid. Under the UV–visible spectrophotometer, chemosensor 4 detects Al(III) and citric acid and then comprehensive analysis of real sample using aluminium foil and lemon juice solution toward compound 4 were carried out to enhance to support for sensing application. The limit of detection (LOD) and association constant (Ka) of synthesized chemosensor 4 towards Al(III) are found to be 9 × 10−6 M and 7 × 104 M whereas with citric acid are 2.6 × 10−6 M and 1.8 × 105 M respectively. The binding ratio of the compound 4 with Al(III) and citric acid are found to be 1:1 ratio. Anti-cancer activity of the chemosensor 4 has responded maximum reduction of cell viability up to 61.5 % to compare with untreated control cell, furthermore to assess anticancer activity computationally, molecular docking study of the compound 4 against protein 5hu9 has shown maximum binding energy (−11.41 kcal/mole).

Synthesis of novel heteroatom-rich bis-Schiff base for enhancing performance of multi-walled carbon nanotube/polyaniline nanocatalyst in oxygen evolution reaction

Fabrication of oxygen evolution electrocatalysts with high performance and endurance is of interest for the electrolysis of water. To date, several compounds have been introduced to achieve it but the idea of using bis-Schiff base with conductive materials/noble metal may be a thoughtful strategy. Herein, bis-Schiff base of 6,6′ ((oxybis(4,1phenylene)) bis (azanylylidene)) bis (methanylylidene) bis (3-(2-(2- hydroxyethoxy) ethoxy) phenol) (HBIEP) was prepared and used as a modifier for the preparation of an electrocatalyst. A highly efficient electrocatalyst is reported based on HBIEP deposited on Au nanoparticles (NPs) and hollow hierarchical polyaniline (PANI) nanorod/multi-walled carbon nanotube (MWCNT) to accelerate the electron transfer rate and enhance the chemical stability for oxygen evolution reaction (OER). The MWCNT/PANI/HBIEP/Au exhibits high current density for OER at low overpotential and provides low Tafel slope of 35 mV dec−1 and remarkable stability during 50 h. Electrochemical impedance spectroscopy showed that in comparison to MWCNT/PANI, the presence of both AuNPs and HBIEP can further facilitate the charge transfer and improve the performance of the electrocatalyst for OER. Although MWCNT/PANI/Au presents proper performance, HBIEP enhances its efficiency and stability during OER. The suitable functionality of the electrocatalyst comes from its electronic structure and large active sites which improved in the presence of bis-Schiff base.

Synthesis, Crystal Structures and Urease Inhibition of Copper(II) and Zinc(II) Complexes Derived from N,N'-Bis(4-bromosalicylidene)-1,3-propanediamine.

A new tetranuclear copper(II) complex [Cu4L2(N3)2(CH3OH)2](NO3)2·4CH3OH (1) and a new trinuclear zinc(II) complex [Zn3L2(CH3COO)2] (2) have been prepared from the bis-Schiff base N,N'-bis(4-bromosalicylidene)-1,3-propanediamine (H2L) with copper nitrate and zinc acetate, respectively, in the presence of sodium azide. The complexes were characterized by elemental analysis, IR and UV-Vis spectroscopy. Molecular structures of both complexes were confirmed by single crystal X-ray determination. The Cu(II) atoms in complex 1 are bridged by phenolate oxygen atoms and end-on azide ligands. The Zn(II) atoms in complex 2 are bridged by phenolate oxygen atoms and acetate ligands. The Cu(II) atoms in complex 1 are in square planar and square pyramidal coordination. The Zn(II) atoms in complex 2 are in square pyramidal and octahedral coordination. The Schiff base ligand coordinates to the metal atoms through two phenolate O and two imino N atoms. The biological assay reveals that the copper(II) complex has effective urease inhibition.

Effect of ligand structure and metal center on ethylene oligomerization with N, N′ Schiff base late transition complexes: experiments and calculations

A series of N, N’ bis(pyridine-imine) Schiff base late transition metal (Fe, Co, and Ni) complexes with different ligand structures and catalytic active sites were synthesized. Ethylene oligomerization results showed that bis(pyridine-imine) iron complex had the highest catalytic activity (10.8 × 105 g/mol Fe h), and the catalytic activity of cobalt complex was the lowest (2.5 × 105 g/mol Co h); nickel complex had the highest selectivity toward high carbon olefins (28.6%), while the iron complex had the lowest (0.2%). The structure-activity relationship between the catalyst structure and catalytic properties for ethylene oligomerization was further studied by density functional theory (DFT) calculations. The bis(pyridine-imine) iron complex had the highest energy gap value and the most stable catalyst structure, which was more conducive to oligomerization; and the N–M–N bond of the nickel complex had the smallest bond angle, which was beneficial for chain growth. Based on the Cossee mechanism, a mechanism for ethylene oligomerization catalyzed by bis(pyridine-imine) metal complexes was proposed. To further study the micro reaction process of ethylene oligomerization, a molecular model of pyridine imine nickel complex and its catalytic ethylene oligomerization reaction path were proposed. The structure and energy of the reaction intermediate and transition state were calculated using DFT. The molecular model of the nickel complex had a lower ethylene insertion barrier and β-H elimination of energy barriers, indicating that the molecular model of the pyridine imine nickel complex had ethylene oligomerization active centers.

Synthesis, Structural Characterization, Hirschfeld Surface Analysis, Density Functional Theory, and Photocatalytic CO2 Reduction Activity of a New Ca(II) Complex with a Bis-Schiff Base Ligand.

A new bis-Schiff base (L) Ca(II) complex, CaL, was synthesized by the reaction of calcium perchlorate tetrahydrate, 1,3-diamino-2-hydroxypropane, and 2-formyl phenoxyacetic acid in an ethanol-water (v:v = 2:1) solution and characterized by IR, UV-vis, TG-DTA, and X-ray single crystal diffraction analysis. The structural analysis indicates that the Ca(II) complex crystallizes in the monoclinic system, space group P121/n1, and the Ca(II) ions are six-coordinated with four O atoms (O8, O9, O11, O12, or O1, O2, O4, O6) and two N atoms (N1, N2, or N3, N4) of one bis-Schiff base ligand. The Ca(II) complex forms a tetramer by intermolecular O-H…O hydrogen bonds. The tetramer units further form a three-dimensional network structure by π-π stacking interactions of benzene rings. The Hirschfeld surface of the Ca(II) complex shows that the H…H contacts represent the largest contribution (41.6%) to the Hirschfeld surface, followed by O…H/H…O and C…H/H…C contacts with contributions of 35.1% and 18.1%, respectively. To understand the electronic structure of the Ca(II) complex, the DFT calculations were carried out. The photocatalytic CO2 reduction test of the Ca(II) complex exhibited a yield of 47.9 μmol/g (CO) and a CO selectivity of 99.3% after six hours.

Exploring the synthesis, molecular structure and biological activities of novel Bis-Schiff base derivatives: A combined theoretical and experimental approach

A library of six novel bis-Schiff base derivatives (2a-f) were synthesized, characterized through modern spectroscopic techniques and screened for their α-glucosidase and α-amylase inhibitory activities (in vitro). In the series, compound 2a (IC50 = 5.64 ± 2.22 µM) and 2f (IC50 = 22.78 ± 2.37 µM) were the most potent α-amylase inhibitors while the remaining four compounds showed significant to less activity. In case of α-glucosidase inhibition, four compounds 2e (IC50 = 2.83 ± 0.18 µM), 2c (IC50 = 7.03 ± 0.15 µM), 2f (IC50 = 9.99 ± 0.20 µM), and 2d (IC50 = 14.68 ± 0.21 µM) displayed excellent inhibitory activity while two compounds showed good inhibitory activity, comparing with the standard acarbose drug. The DFT assay was used to measure the FMO of the synthesized molecules, which indicated their stability, bioactivity and charge transfer. The MEP analysis revealed the distribution of electrostatic potential on the molecular surface of 2a-f, which is helpful for understanding reactivity and interactions. The AIM study showed low hydrogen bond energy and non-covalent interactions. This implies that these molecules may have weak hydrogen bonding and non-covalent interactions, which could affect their chemical behavior. The molecular docking study has provided valuable insights into the interactions between the synthesized derivatives of 2,4-dihydroxyacetophenone with α-glucosidase and α-amylase proteins. The results not only shed light on the binding affinity and key interaction sites but also offer potential avenues for the design of novel drug candidates to control postprandial glucose level in diabetic patients.

Synthesis, molecular docking and DFT analysis of novel bis-Schiff base derivatives with thiobarbituric acid for α-glucosidase inhibition assessment

A library of novel bis-Schiff base derivatives based on thiobarbituric acid has been effectively synthesized by multi-step reactions as part of our ongoing pursuit of novel anti-diabetic agents. All these derivatives were subjected to in vitro α-glucosidase inhibitory potential testing after structural confirmation by modern spectroscopic techniques. Among them, compound 8 (IC50 = 0.10 ± 0.05 µM), and 9 (IC50 = 0.13 ± 0.03 µM) exhibited promising inhibitory activity better than the standard drug acarbose (IC50 = 0.27 ± 0.04 µM). Similarly, derivatives (5, 6, 7, 10 and 4) showed significant to good inhibitory activity in the range of IC50 values from 0.32 ± 0.03 to 0.52 ± 0.02 µM. These derivatives were docked with the target protein to elucidate their binding affinities and key interactions, providing additional insights into their inhibitory mechanisms. The chemical nature of these compounds were reveal by performing the density functional theory (DFT) calculation using hybrid B3LYP functional with 6-311++G(d,p) basis set. The presence of intramolecular H-bonding was explored by DFT-d3 and reduced density gradient (RGD) analysis. Furthermore, various reactivity parameters were explored by performing TD-DFT at CAM-B3LYP/6-311++G(d,p) method.

Synthesis and Study Medical Application of Nanocomposites Based on grafted Chitosan /Polyvinyl alcohol

In the present study, synthesis of bis Schiff base [I, II] by reaction of one mole of terephthalaldehyde with two mole of 2-amino-5-mercapto-1,3,4-thiadiazole or 4-amino benzene thiol in the ethanol absolute, then compounds [I,II] were reacted with Na2CO3 of distilled H2O, then chloroacetic acid was added to yield compounds [III,IV]. O-chitosan derivatives [V,VI] were synthesized by reaction of chitosan with compounds [III,IV] in acidic media in distilled water according to the steps of Fischer. O–chitosan (grafted chitosan) [V,VI] was blended with synthetic polymer polyvinyl alcohol (PVA) to produce polymers [VII,VIII], then these polymers were blended with nano: Gold or Silver by using a hotplate stirrer for 3 hours to produce nanocomposites [IX- XII]. The synthesized polymers were identified using spectral analysis techniques, including FTIR,1H-NMR, and scanning electron microscope (SEM). Molecular docking was studied, where operations are used to predict the binding status of compounds with the enzyme and to calculate the free energy (ΔG) of the prepared compounds. Finally, the study of biological activities was screened via two types of bacteria. Also, the anti-cancer activity against human lung adenocarcinoma cells (A549) was studied and compared with standard cell line [REF(R7540) Rat Embryonic Fibroblasts] of some of the blended polymers and nanocomposites, then the acute toxicity test of some nanocomposites was performed.