A novel sulfate-bridged binuclear copper(<scp>ii</scp>) complex: structure, optical, ADMET and<i>in vivo</i>approach in a murine model of bone metastasis

Hchicha, Khouloud; Korb, Marcus; Badraoui, Riadh; Naı̈li, Houcine

doi:10.1039/d1nj02388h

Cited by 33 publications

(54 citation statements)

References 60 publications

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“…The phytochemical profiling of the plant was associated with promising bioactivities such as antioxidant, anticancer, antibacterial and antiviral effects [ 7 , 8 ]. In this study, these compounds were assessed for their draggability and pharmacokinetics based on their ADMET characteristics, as previously described [ 5 , 22 , 33 ]. The assessment of such parameters was reported to be important to avoid drug failure in the advanced steps of clinical applications [ 23 , 24 ].…”

Section: Discussionmentioning

confidence: 99%

“…2, possessed acceptable lipophilicity, as Log P o/w varied between 1.93 and 5.36. Previous reports indicated that Log P o/w < 5 is usually associated with good lipophilicity [ 5 , 21 , 22 , 33 ]. Their bioavailability scores prove their potential biological activities and the possibility of oral administration.…”

Section: Discussionmentioning

confidence: 99%

“…1, 9 and 12 were categorized as blood-brain-barrier (BBB) permeant. The majority of T. polium identified compounds were predicted not to be a substrate of P-glycoprotein (P-gp), which indicates the absence of significant disruption of drug transport [ 21 , 22 ]. Compounds No.…”

Section: Discussionmentioning

confidence: 99%

“…4, Accession number: 668079) were obtained from the RCSB PDB and pubchem ® , respectively. Both ligand and receptors were processed for minimization and saved in pdbqt format as previously described [ 21 , 22 , 23 ].…”

Section: Methodsmentioning

confidence: 99%

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Pharmacokinetics and Therapeutic Potential of Teucrium polium, a Medicinal and Endangered Species in Ha'il Region, against Liver Damage Associated Hepatotoxicity and Oxidative Injury in Rats: Computational, Biochemical and Histological Studies

Rahmouni

Badraoui

Ben-Nasr

et al. 2022

Life

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This study investigated the druggability, pharmacokinetics and ethyl acetate extract of Teucrium polium (EA T. polium) and the protective effect against carbon tetrachloride (CCl4) induced liver cirrhosis in rats. The total antioxidant capacity (TAC) and scavenging activity of the extract were examined. The in vivo protective study was based on the use of an animal model of CCl4-induced liver cirrhosis. Four groups of rats have been used: Group I: control rats; Group II: received CCl4 in olive oil (0.5 mL/kg); Group III: received the EA T. polium (25 mg/kg) of pretreatment for seven days by gavage then CCl4 in olive oil by gavage for 15 days. Group IV: received the EA of T. polium for seven days (25 mg/kg). EA T. polium was found to possess significant antioxidant capacity. CCl4 caused a hepatotoxicity associated increase in both levels of AST and ALT, which were reduced back to normal values following EA T. polium pretreatment. Hepatotoxicity associated structural modifications of liver tissues and increase in thiobarbituric acid reactive substances (TBARS), conjugated dienes (CD) and carbonyl proteins (CP), associated decreases in several assessed antioxidant enzymes such as superoxide dismutase (SOD), glutathione peroxidase (GPx) and catalase (CAT). The in vivo findings on the protective effect of T. polium were supported by its druggability, its pharmacokinetic properties and molecular docking assays. These results confirm the modulatory antioxidant and hepatoprotective potential of T. polium in this experimental liver cirrhosis model. T. polium phytochemicals are good candidates for further pharmaceutical explorations and drug design.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Pharmacokinetics and Therapeutic Potential of Teucrium polium, a Medicinal and Endangered Species in Ha'il Region, against Liver Damage Associated Hepatotoxicity and Oxidative Injury in Rats: Computational, Biochemical and Histological Studies

Rahmouni

Badraoui

Ben-Nasr

et al. 2022

Life

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“…The crystal structure of COVID-19 main protease (PDB 6LU7) in complex with an inhibitor N3 was also used. All proteins were preprocessed than targeted for molecular binding with the compound as previously described [26,27,28]. Preprocessing includes removing water molecules and adding polar hydrogen and Coleman charges [29,30].…”

Section: In Silico Molecular Docking Drugabbility and Pharmacokineticsmentioning

confidence: 99%

Experimental and computational investigations on structural, spectroscopic, electronic and thermodynamic, druggability and pharmacokinetics of a hybrid organic-inorganic synthetic arsenate

Mhadhbi

Dgachi

Issaoui

et al. 2022

Preprint

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An experimental and theoretical study of the molecular structure of an organic arsenate templated by 4-aminopyridine, with the general formula (C5H7N2)(C5H8N2)[AsO4]·H2O ((4-APH)(4-APH2)[AsO4]·H2O), is presented. The optimized geometry, vibrational frequencies and various thermodynamic parameters of the title compound calculated using DFT methods are in agreement with the experimental values. The theoretical calculations were performed using density functional theory (DFT) method at B3LYP/6-311 + + G(d,p) basis set levels. A detailed interpretation of the IR and Raman spectra were reported. The thermodynamic functions (heat capacity, entropy, and enthalpy) from spectroscopic data by statistical methods were obtained for the range of temperature 100–1000 K. The molecular orbital calculations such as Natural Bond Orbitals (NBOs), AIM approach, HOMO-LUMO energy gap, Molecular electrostatic potential (MEP), NLO characteristic and Hirshfeld surface analysis were performed with the same DFT level. Electronic stability of the compound arising from hyper conjugative interactions and charge delocalization were investigated based on the natural bond orbital (NBO) analysis. The molecular docking simulation results showed an excellent agreement with the experimental findings and satisfactory support the antiviral effects, the druggability and pharmacokinetic properties of the compound.

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Physico‐Chemical Properties, Pharmacokinetics, Molecular Docking and In‐Vitro Pharmacological Study of a Cobalt (II) Complex Based on 2‐Aminopyridine

et al. 2022

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The organic‐inorganic hybrid compound (2‐HAP)2[CoBr4], (2‐HAP=2‐protonated aminopyridinium cation) was characterized by various physicochemical techniques. Hirshfeld surfaces and 2D fingerprint plots reveal the intermolecular interactions accountable for the generation of the crystal packing. The differential scanning calorimetric (DSC) disclosed three phase transitions at T1=61.9 °C, T2=107.6 °C and T3=172 °C. The electronic parameters such as frontier molecular orbitals, HOMO‐LUMO energy and electrochemical band gaps (E’g) were computed. The redox properties of the complex were examined by cyclic voltammetry. The thermodynamic properties of the compound were computed for the range temperature of 100–1000 K. The antioxidant activities were examined using DPPH, ABTS, β‐carotene and FRAP assays. The anticancer effects were evaluated using malignant Mat−Ly−Lu and Walker 256/B cell lines. The antiviral effects of the organic part of the hybrid compound were tested using molecular docking; interestingly, the binding predicted energy was −4.0 vs −5.3 kcal/mol, for chloroquine as a reference. The drug‐likeness, pharmacokinetics, molecular binding and chemo‐preventive assays show that (2‐HAMP)2[CoBr4] has promising biological potentials.

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A novel sulfate-bridged binuclear copper(ii) complex: structure, optical, ADMET andin vivoapproach in a murine model of bone metastasis

Abstract: The novel sulfate-bridged binuclear copper (II) complex namely [Cu2(µ3-SO4)2(C4H6N2)4] (1) was obtained from the hydrothermal reaction of 2-methylimidazole (hereafter abbreviated as 2- MeIm) with copper (II) sulfate pentahydrate in methanol....

Cited by 33 publications

References 60 publications

Pharmacokinetics and Therapeutic Potential of Teucrium polium, a Medicinal and Endangered Species in Ha'il Region, against Liver Damage Associated Hepatotoxicity and Oxidative Injury in Rats: Computational, Biochemical and Histological Studies

Pharmacokinetics and Therapeutic Potential of Teucrium polium, a Medicinal and Endangered Species in Ha'il Region, against Liver Damage Associated Hepatotoxicity and Oxidative Injury in Rats: Computational, Biochemical and Histological Studies

Experimental and computational investigations on structural, spectroscopic, electronic and thermodynamic, druggability and pharmacokinetics of a hybrid organic-inorganic synthetic arsenate

Physico‐Chemical Properties, Pharmacokinetics, Molecular Docking and In‐Vitro Pharmacological Study of a Cobalt (II) Complex Based on 2‐Aminopyridine

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