Shiva Masoudi

Chemicals and poisons in the body interfere with the cell cycle and inhibit the growth of cancer cells. In this way, the function of chemicals in the body is controlled by taking anti-cancer drugs. Due to the degradability and compatibility of carbon nanotubes and boron nitride with the environment, they can act as suitable drug carriers for the transfer of anticancer drugs and deliver the drugs to the target cells. In the current work, the encapsulation of Formestane (FMS) anticancer drug into the carbon (CNT) and boron nitride (BNNT) (8,8) nanotubes was investigated for the first time using the density functional theory: B3LYP/3-21G* and the natural bond orbital analysis in the gas phase. Using natural bond orbital analysis, the charge transfer between FMS drug and CNT and BNNT nanotubes (8,8)/ FMS (BNNT/FMS) complexes were explored. Based on the results obtained from the calculation of encapsulation energy, it was found that the adsorption process was favorable. The interaction effects of FMS drug and CNT and BNNT (8,8) nanotubes on the natural bond orbital charge, the chemical shift parameters, and electronic properties were also evaluated. This study revealed that CNT and BNNT (8,8) nanotubes can be a suitable carrier for FMS drug delivery. The ultraviolet-visible spectra of the FMS drug, the CNT and BNNT (8,8), and the BNNT/FMS complexes were computed using time-dependent density functional theory (DFT: B3LYP) calculations.

: In the present work, the chemical composition of extract fractions of the Atropa belladonna plant growing in the north of Iran was investigated by HPTLC, HPLC, and GC-MS. Based on HPLC results, atropine, and scopolamine were found to be higher in the fruit and leaf extracts than in other parts of the plant. The comparative GC-MS analysis showed that diacetone alcohol, mesityl oxide, palmitic acid, and linoleic acid were the major bioactive components in the root, stem, leaf, and fruit extracts, respectively. Leaf extract showed the best antioxidant activity in the DPPH test. The antibacterial activity of fractional extracts was determined against Pseudomonas aeruginosa using the MIC method, and the fruit and leaf extracts exhibited the best antibacterial activities. The leaf extract was embedded into nanofibers by electrospinning technique, and its antibacterial activity was determined against Pseudomonas aeruginosa. The morphology and mechanical properties of the nanofibers were studied with SEM, contact angle, and tensile analysis, showing ultrafine fibers with uniform morphology.

1,4-dithian-2,5-dihydroxyl is the major source for the synthesis of sulfur-containing heterocyclic compounds such as thiophene and 1,3-thiazole derivatives, which these compounds are widely used in pharmaceuticals and agricultural industries. Sulfur-containing heterocycles, such as 2-aminothiophene, thiazolidine, oxothiazolidine, and thiazoles, can be comprehensively synthesized from dimerization of the derivatives of 1,4-dithian-2,5- dihydroxyl. FT-IR and NMR spectra of axial and equatorial conformations of 2,5-dimethyl-2,5-dihydroxyl-1,4- dithian compound were investigated by density functional theory (DFT) using B3LYP/6-311++G** and M06- 2X/aug-cc-pVDZ computational methods. The topological properties of the electron charge density were calculated by the quantum theory of atoms in molecules (QTAIM) and non-covalent interactions/reduced electron density gradient (NCI-RDG) theoretical methods. The obtained results of the analyses were also discussed in more detail. The results showed that the steric interactions are more prominent than the van der Waals interactions, and in both conformations, steric interactions are included in the middle of the 1,4-dithian ring and there is hydrogen bonding between hydroxyl groups and 1,4-dithian ring structure heteroatoms in the axial conformation while this interaction is not observed in the case of equatorial conformation. The presence of these interactions was confirmed using NBO analysis.

Cancer has become a significant universal health problem. Anticancer drugs control the chemicals that sacrifice cancer cells by inhibiting their growth in their cell cycle. Interestingly, as much as boron nitride nanosheets and boron nitride nanotubes are degradable and non-toxic, they can act as suitable drug carriers for antitumor drugs and deliver them into target cells. In the present study, the encapsulation of diethylstilbestrol as an anticancer drug into the boron nitride (8,8) nanotube was investigated for the first time using the density functional theory: M06-2X and the natural bond orbital methods in the gas phase. Using natural bond orbital analysis, the charge transfer between diethylstilbestrol drug and boron nitride nanotubes (8,8)/ diethylstilbestrol complex was explored. Based on the results obtained from the calculation of encapsulation energy, it was found that the adsorption process was favorable. The interaction effects of diethylstilbestrol drug and boron nitride (8,8) nanotube on the natural bond orbital charge, the chemical shift parameters, and electronic properties were also evaluated. This study revealed that boron nitride (8,8) nanotubes can be a suitable carrier for diethylstilbestrol drug delivery. The ultra violet-visible spectra of diethylstilbestrol drug and the boron nitride (8,8) nanotubes/diethylstilbestrol complex were computed using time-dependent density functional theory (: M06-2X calculations.

Eryngium pyramidale Boiss. & Hausskn. is one of the species of the Apiaceae family, which is used as a spice in Iranian food. In this work, we aim to assess the phytochemical profile and antibacterial activity of the aerial parts of Eryngium pyramidale . The essential oil was obtained by hydrodistillation using a Clevenger apparatus. Then, it was quantitatively and qualitatively analyzed by GC-FID and GC-MS, respectively. The antibacterial activity of the essential oil was evaluated against six gram-positive and three gram-negative bacteria by the disc diffusion method and the broth microdilution assay. The phenolic and flavonoid contents of the methanolic extract were assessed using the UV spectrophotometry and HPLC-DAD. A total of 56 compounds representing 94.08% of the total oil were identified, among which sesquicineole (28.49 ± 1.2%) and (Z)-falcarinol (18.04 ± 0.7%) were the major ones. Based on the results, the oil was active against both gram-positive and gram-negative bacteria in comparison with standards. The phytochemical screening of the extracts revealed the presence of flavonoids, steroids, glycosides, and phenols in the methanolic, ethyl acetate, and n -hexane extracts. The total phenolic content of the methanolic extract was 0.36 ± 0.01 mg of gallic acid equivalents per g of dry plant materials, and the total flavonoid content of the methanolic extract was 0.90 ± 0.05 mg of quercetin equivalent (QE) per gram of dry plant materials. Five phenolic and flavonoid compounds in the methanolic extract including naringenin, rutin, apigenin, caffeic acid, and gallic acid were identified and quantified.

Nanoparticles due to their unique physicochemical properties have been used in the biotechnology and agriculture especially on the plant growth and its biological activities. The TiO₂ and ZnO nanoparticles were synthesized via sol-gel method. The effect of TiO₂ and ZnO nanoparticles (100, 200 and 500 mg/L) on the improvement of biological properties of dichloromethane fraction (DF) of C. arabicus (the largest species in the Costaceae plant family) root smoke was studied. The synthesized nanoparticles were characterized using X-ray powder diffraction, energy dispersive X-ray spectroscopy, Fourier transform infrared and field emission scanning electron microscopy analysis. The antibacterial and antifungal activities were well improved by coupling of DF and ZnO nanoparticles. The synthesized DF/TiO₂ (200 mg/L) exhibited the maximum free radical scavenging activities up to the IC₅₀ = 8.31 µg/mL. The synthesized 0.1% DF showed the maximum antiparasitic activity against protoscoleces after 5 and 10 min (100% inhibition).

Background: Microbial resistance has recently become one of the major healthcare problems worldwide. Finding new sources of chemical active antimicrobial compounds, along with what has been produced by fungi is now a common approach to solve this problem. On the other hand, inflammation has recently been considered as an underlying factor of many diseases, and working on anti-inflammatory drugs is interesting as well. Information provided by Iranian traditional medicine (ITM) can be used as a source of inspiration in order to find the herbs with antimicrobial and antioxidant activity. Objective: The present study aimed to examine antimicrobial and antioxidant activities of 6 medicinal smokes prescribed in ITM for catarrh. Materials and Methods: Staphylococcus aureus ATCC 25923, Escherichia coli ATCC 8739, Pseudomonas aeruginosa ATCC 9027, Bacillus subtilis ATCC 6051, Candida albicans ATCC 10231, and Aspergillus niger ATCC 16404 were used in this study. In addition, the preliminary antimicrobial activity of Commiphora myrrha, Cinnamomum cassia, Costus arabicus, Nigella sativa, Pimpinella anisum, and Tetraclinis articulate was performed by the disc diffusion method. Further, the minimum inhibitory concentration and minimum lethal concentration were determined using the microdilution method. Finally, antioxidant activity was evaluated by measuring the reduction of the 1,1-diphenyl-2-picrylhydrazyl solution. Results: The results showed that C. arabicus, C. cassia, and P. anisum had considerable antimicrobial activities. Furthermore, antioxidant evaluation of the herbal smokes demonstrated the lowest IC50 for C. cassia (10.44 µg/mL), C. myrrha (13 µg/mL), and C. arabicus (15.16 µg/mL). Conclusion: In general, herbal medicinal smokes were found to have interesting antimicrobial and antioxidant activities. Therefore, more investigation on these smokes would be fruitful.

The essential oils obtained by hydrodistillation from the stem, leaf and flower of Phlomis aucheri Boiss., which is endemic to Iran, stem, leaf and root of Teucrium polium L. and solvent free microwave extraction oil from leaf of Ajuga chamaecistus Ging. Subsp chamaecistus were analyzed by GC and GC/MS. Germacrene D (11.10%, 28.31% and 21. 06%) was the main constituent in the stem, leaf, and flower oils of P. aucheri, respectively. The other main component in the stem oil of the plant was (E) -anethole (24.58%) and in the flower oil was beta-caryophyllene (15.93%). All three oils were rich in regard to sesquiterpenes. The main components in the stem, leaf and root of T. polium were alpha-muurolol (25.02%, 20.03% and 19.53%), alpha-cadinol (15.72%, 8.11% and 13.01%) and beta-cayophyllene (10.86%, 10.11% and 10.64%) respectively. All three oils were rich in regard to sesquiterpenes. The major components in the leaf oil of A. chamaecistus were (z)-beta-ocimene (12.11%) and germacrene D (10.11%). The oil of the plant was rich in regard to both monoterpens and sesquiter penes.