In vitro and in silico analysis for elucidation of antioxidant potential of Djiboutian Avicennia Marina (Forsk.) Vierh. phytochemicals.

The present work aims to study the phytochemical composition, the antioxidant capacity of the crude extracts, and the fraction of extract giving the best antioxidant activity of Avicennia marina. The leaves contain high TFC compared to other parts of the plant, whereas fruits have the highest amount of TPC. Fat-soluble pigments are strongly present in the leaves of Avicennia marina i.e. ß-carotene, lycopene, chlorophyll a, and chlorophyll b. The crude methanolic flower extracts showed strong DPPH and ABTS radical scavenging activity with IC50 values of 0.30 and 0.33 mg/mL respectively compared to the leaf and stem methanolic extracts for the DPPH and ABTS models with a value IC50 greater than 1 mg/mL. The crude fruit extract shows good activity with the ABTS model, unlike the DPPH model whose IC50 values are 0.95 and 0.38 mg/mL, respectively. Fractionation improved the antioxidant effect of crude flower extract. The ethyl acetate fraction exhibits the best antioxidant activity for both DPPH and ABTS methods with IC50 values of 0.125 and 0.16 mg/mL. The HR-LCMS/MS led to the identification of 13 compounds: 6 flavonoids and 7 iridoid glycoside compounds in the different parts of the plant. A bioinformatics study was performed to evaluate the antioxidant activity of the three major Iridoid glycosides towards the target protein Catalase compound II through free binding energy. Out of these three iridoid glycosides, compound C10 does not represent any toxicity, unlike C8 and C9 which showed an irritancy effect. Furthermore, molecular dynamics shows good stability of the C10-2CAG complex. HighlightsExtraction and fractionation of different part (leaf, stem, flower and fruit) of Avicennia marina.Botanical description and phytochemical analysis of crude extract methanolic. Investigation by HR-LCMS characterization of polyphenols and iridoid glycosides.Evaluation the antioxidant activity of crudes extracts methanolics by two methods in vitro DPPH and ABTS.Antioxidant activity of the fraction of the crude flower extracts presenting the best biological response.Evaluate the contribution of three major compounds 2'-Cinnamoylmussaenosidic acid, 10-O-[E-Cinnamoyl]-geniposidic acid and 10-O-[(E)-p-Coumaroyl]-geniposidic acid in the ethyl acetate fraction on the antioxidant activity through docking and dynamic molecular.Communicated by Ramaswamy H. Sarma.

Combined Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Indolyl-aryl-sulfone Derivatives as New HIV1 Inhibitors.

The present study deals with the in silico of 45 indolyl-aryl-sulfones known as anti-HIV1. The data were collected from recent previously reported inhibitors and divided into a sub-set of 33 compounds as the training set and the remaining 12 compounds were kept in the test set. The selected pharmacophore-ADRRR-yielded a statistically significant 3D-QSAR model containing high confidence scores (R2 = 0.930, Q2 = 0.848, and RMSE = 0.460). The predictive power of the established pharmacophore model was validated with an external test (r2 = 0.848). A systematic virtual screening workflow shows an enrichment factor and has revealed a high predictive power. Then the model was used to screen the filtered PubChem database mapping all chemical features of model pharmacophore. The recognized hits were further assessed by in silico ADMET studies. Molecular dynamics also used to explore the stability of obtained complexes. Finally, these selected compounds are probably to become a good lead molecule for the development of effective anti-HIV-1 drugs.

Comparison between Modified Bone-splitting Technique and Distraction Osteogenesis in Horizontal Alveolar Ridge Expansion: Randomized Clinical Study.

AIM: This study aimed to compare modified ridge splitting (RS) and distraction osteogenesis (DO) for horizontal ridge expansion clinically (bone width, pain, and soft tissue healing) and radiographically (bone width). MATERIAL AND METHODS: This randomized clinical trial was conducted on fourteen patients who had a partial edentulous narrow mandibular posterior alveolar ridge (not less than 4-mm width and 12-mm height). All patients were divided randomly into two equal groups: Group I was treated with a modified bone-splitting technique, and group II was treated with DO technique by the fabricated device as AlveoWider®, and without any graft material for both groups. All patients were followed up clinically to evaluate the increase of bone width at preoperative measurement (T0) and 6 months postoperative (T6), and radiographically by cone-beam computed tomography (CBCT) at T0, 3 months postoperative (T3), and T6. Descriptive and bivariate statistics were computed using the SPSS version (SPSS, IBM Inc., Chicago, IL, USA), and p ≤ 0.05 was considered an indicator of statistical significance. RESULTS: All patients were female. Patients' ages ranged from 18 to 45 years, with a mean age of 32.07 ± 5.87 years. Radiographically, there is no significant statistical difference in comparing between two groups for the creation of a horizontal alveolar bone; however, there was a highly significant statistical difference (p < 0.001) in each group between different interval periods (T0, T3, and T6) with mean start 5.27 ± 0.53, and 5.19 ± 0.72 at T0 reaching to 7.60 ± 0.89 and 7.09 ± 0.96 at T3, and slightly decreases to 7.52 ± 0.79 and 7.02 ± 0.79 in T6 with radiographic evaluation, and it represented clinically in each group with mean 3.57 ± 0.313 and 4.0 ± 0.58 at T0 increase to 6.55 ± 0.395 and 6.52 ± 0.45 at T6 for both groups, respectively. There is a statistically significant difference in soft tissue healing with the average mean of 4.57 ± 0.24 and 3.57 ± 0.509 and pain with an average mean of 1.66 ± 0.22 and 4.74 ± 0.55 with p = 0.001 and p < 0.001 when comparing between both groups, respectively, that is, p = 0.001 is considered to be statistically significant. CONCLUSION: Both techniques seem to be useful as augmentation techniques for dental implant placement in a narrow alveolar ridge. Techniques are sensitive and need good experience. The modified splitting technique has fewer complications, less pain, and better soft tissue healing when compared with the DO technique. CLINICAL SIGNIFICANCE: Both techniques are alternative methods for the treatment of the atrophic alveolar ridge with uneventful healing except for minor complications that do not interfere with dental implant placement.

Crystal structure of {µ2-1,2-bis-[(4-methyl-phenyl-sulfan-yl]-3-oxoprop-1-ene-1,3-di-yl-1:2κ2 C 3:C 1}dicarbon-yl-1κ2 C-[µ2-methyl-enebis(di-phenyl-phos-phane)-1:2κ2 P:P'](tri-phenyl-phosphane-2κP)iron-platinum(Fe-Pt), [(OC)2Fe(µ-dppm){µ-C(=O)C(4-MeC6H4SCH2)=CCH2SC6H4Me-4}Pt(PPh3)].

The title compound, [FePt(C19H18OS2)(C18H15P)(C25H22P2)(CO)2], 1, [(OC)2Fe(µ-dppm)(µ-C(=O)C(CH2SC6H4Me-4)=CCH2SC6H4Me-4)Pt(PPh3)], represents the first example of a diphosphane-bridged heterobimetallic Fe-Pt dimetalla-cyclo-pentenone complex resulting from a bimetallic activation of metal-coordinated carbonyl ligand with an inter-nal alkyne, namely 1,4-bis-(p-tolyl-thio)-but-2-yne. The bridging µ2-C(=O)C(CH2SC6H4Me-4)=CCH2SC6H4Me-4 unit (stemming from a carbon-carbon coupling reaction between CO and the triple bond of the alkyne di-thio-ether) forms a five-membered dimetalla-cyclo-pentenone ring, in which the C=C bond is π-coordinated to the Fe center. The latter is connected to the Pt center through a short metal-metal bond of 2.5697 (6) Å.

Crystal structure of tricarbon-yl(µ-di-phenyl-phosphido-κ(2) P:P)(methyl-diphenyl-silyl-κSi)bis(tri-phenyl-phosphane-κP)iron(II)platinum(0)(Fe-Pt).

The title compound, [FePt(C12H10P)(C13H13Si)(C18H15P)2(CO)3]·0.5CH2Cl2, represents an example of a phosphido-bridged heterobimetallic silyl complex; these are inter-esting precursors for the coordination and activation of small unsaturated organic mol-ecules. The µ2-PPh2 ligand spans the iron and platinum atoms, which are connected via a metal-metal bond of 2.7738 (4) Å. In contrast to most other complexes of the [(OC)3Fe(SiR 3)(µ-PR 2)PtL 2] family, where the iron-bound SiR 3 group is trans-arranged with respect to the µ2-PPh2 ligand, the SiPh2Me ligand is roughly collinear with the Fe-Pt vector [Si-Fe-Pt = 169.07 (3)°].