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1.
J Mol Model ; 28(1): 18, 2021 Dec 28.
Article in English | MEDLINE | ID: mdl-34962590

ABSTRACT

Development of novel materials for organic solar cells is a booming area of current research. Fused-ring electron accepters are the potential agents of revolution in organic photovoltaic devices and revealing high efficiency in organic solar cells. This study highlights the novel quad-rotor-shaped molecules as first example of efficient fused-ring non-fullerene acceptor materials with proficient photovoltaic parameters for their utilization in high-performance organic solar cells. First time, eight quad-rotor-shaped fused-ring electron accepters (QRFR-1-QRFR-8) are developed via modulating end-caps of experimentally synthesized (BFTT-TN) molecule (QRFR). Optoelectronic properties of proposed molecules are determined using frontier molecular orbitals (FMO), UV-Visible, density of state (DOS), overlap DOS (ODOS), transition density matrix (TDM) heat maps, open circuit voltage (Voc), binding energies (Eb), reorganization energy of electron (λe), hole (λh), charge transfer analysis, and compared with reference QRFR. All proposed fused-ring electron accepters disclose less energy gap and λmax in near IR region than QRFR after end-capped engineering. Highest Voc with respect to HOMOPM6-LUMOacceptor is found 1.66 V in QRFR-6 than QRFR (1.63 V). Eb values of QRFR-1-QRFR-8 are found better and comparable with QRFR. The λe is found smaller than QRFR in all molecules except QRFR-5. The proposed quad-rotor-shaped molecules exhibit proficient photovoltaic features and can serve as best candidate for organic solar cells when blended with PM6 film. This study not only enlightens the researchers to use end-capped reforms as effective tactic for designing materials, but also provides novel quad-rotor-shaped materials to experimentalist for synthesis and their usage in future application of organic solar cells.

2.
Cell Mol Biol (Noisy-le-grand) ; 67(1): 165-170, 2021 Jan 31.
Article in English | MEDLINE | ID: mdl-34817351

ABSTRACT

In current study, Maize (Zea mays L.) husk leave extracts were appraised for biological activities such as cytotoxicity, antidiabetic, antioxidant and antimicrobial. Maceration was performed to collect various fractions of husk leave extracts using a pool of solvents i.e., n-hexane, chloroform, ethyl acetate, butanol and methanol. Antioxidant potential was measured by 1,1-diphenyl-2-picrylhydrazyl (DPPH) scavenging, reducing power and linoleic acid oxidation assay, using butylated hydroxy toluene (BHT) as a positive control. Total phenolic and flavonoid contents were found to be 18.47-425.11 mg/100 g GAE and 5.83-16.72 mg/100 g CE, respectively. The DPPH scavenging assay was exhibited in the range of 76.36 to 88.53%. The percentage inhibition in linoleic acid oxidation was found from 10.16 to 79.51%. Significant antimicrobial activity was demonstrated by husk leaf extracts against bacterial strains and fungal strains using disc diffusion and minimum inhibitory concentration (MIC) method. Amylase alpha assay was employed to analyze the antidiabetic activity which ranged between 9.52-24.81%. Cytotoxicity was evaluated by % age lysis (0.35-9.54%), while thrombolytic activity ranged between 7.67 to 31.27%. The results presented in this study revealed that maize (Zea mays L.) husk leaf extracts can be a valuable source of biologically active compounds and may be consumed as a source of potent herbal medicine in pharmaceuticals.


Subject(s)
Antioxidants/pharmacology , Hypoglycemic Agents/pharmacology , Plant Leaves/chemistry , Zea mays/chemistry , Anti-Infective Agents/chemistry , Anti-Infective Agents/pharmacology , Antioxidants/chemistry , Aspergillus niger/drug effects , Aspergillus niger/physiology , Bacillus subtilis/drug effects , Bacillus subtilis/physiology , Cell Survival/drug effects , Drug Evaluation, Preclinical , Erythrocytes/cytology , Erythrocytes/drug effects , Escherichia coli/drug effects , Escherichia coli/physiology , Hemolysis/drug effects , Humans , Hypoglycemic Agents/chemistry , Microbial Sensitivity Tests/methods , Plant Extracts/chemistry , Plant Extracts/pharmacology
3.
Cell Mol Biol (Noisy-le-grand) ; 67(1): 147-152, 2021 Jan 31.
Article in English | MEDLINE | ID: mdl-34817354

ABSTRACT

ancer is the leading cause of death, accounting for approximately one out of six people dying with this disease worldwide. Among all, the breast and ovarian cancers are top-ranked causes of women mortalities compared to other disorders. Although, there is advancement in technologies, but still, there are unresolved concerns to overcome the global disease burden. Currently, plants are being explored as a natural remedy to cure disorders. This research was planned to explore phytochemicals in methanolic extracts of Zizyphus mauritiana and Triticum aestivum, and their pharmacological activities were studied through Agrobacterium tumefaciens bacteria, in vitro breast cancer cell line and ovarian cancer cell line to find out novel candidates in disease control and prevention. Eleven different types of bioactive compounds were analysed in the tested extracts. The highest crude extracts percentage (75±0.02) was observed with Z. mauritiana. The extracts showed promising cell growth inhibition and tumor initiation inhibition in potato disc assay. MTT assay and Incucytes imaging analysis revealed that Z. mauritiana extract had a higher anticancer potential with 40 ± 0.92 cell viability against breast cancer cells (SKBR3) and 45 ±0.29 against ovarian cancer cells (SKOV3). In conclusion, these extracts could be used as chemotherapeutics owing to their cheapness, and easy availability. While detailed study is required for further purification and characterization of bioactives/target compounds and in-vivo activity confirmations.


Subject(s)
Antineoplastic Agents, Phytogenic/pharmacology , Breast Neoplasms/pathology , Ovarian Neoplasms/pathology , Phytochemicals/pharmacology , Plant Extracts/pharmacology , Alkaloids/analysis , Alkaloids/pharmacology , Antineoplastic Agents, Phytogenic/analysis , Cell Line, Tumor , Cell Proliferation/drug effects , Cell Survival/drug effects , Female , Flavonoids/analysis , Flavonoids/pharmacology , Humans , Phenols/analysis , Phenols/pharmacology , Phytochemicals/analysis , Plant Extracts/analysis , Tannins/analysis , Tannins/pharmacology , Triticum/chemistry , Ziziphus/chemistry
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