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Reactive Force Field (ReaxFF) method is employed in the molecular dynamics 10 (MD) simulation of oleic-type triglyceride (OTG) pyrolysis for the first time. The complex 11 pyrolysis mechanism of OTG at high temperature, especially focusing on the multi-channel 12 pyrolysis pathways of OTG and radical-related evolution mechanisms of products, is intensively 13 investigated at atomistic level by performing a series of ReaxFF MD simulations. Based on 14 simulation trajectory analysis, we find that the initiation decomposition of OTG pyrolysis is 15 through C-O bond fission to release the straight oleic acid radical (C 18 H 33 O 2 •). The 16 decomposition of C 18 H 33 O 2 • radical is mainly started through multi-channel pathways: the 17 decarboxylation reaction to form long-chain hydrocarbon radical (C 17 H 33 •) and CO 2 , and C-C 18 bond cleavages at α, β-C position to form hydrocarbon radicals and ester radicals. C-C bond β-1 scissions and conjugation reactions play important roles in the subsequent decomposition of 2 C 18 H 33 O 2 • radical. ReaxFF MD simulations lead to reasonable decomposition pathways for OTG 3 pyrolysis compared with experimental results and further confirmed by calculating the standard 4 reaction enthalpies based on density functional theory. The temperature effect on distributions of 5 various products is also analyzed. C 2 H 4 is the most abundant stable product. Certain amounts of 6 CO and H 2 O are first discovered at high temperature. The product evolution tendencies with 7 temperature are reasonable compared with the experimental observations. Based on similar 8 evolution characters, the dominant products are categorized into three groups: the stable 9 products, the reactive radical products, and the temperature-dependent products. In particular, 10 detailed radical-related evolution behaviors of three representative products (C 2 H 4 , CH 3 • radical 11 and CO) are discussed systematically at atomistic level. Besides, the activation energy and pre-12 exponential factor for the pyrolysis of oleic-type triglycerides extracted from the ReaxFF MD 13 simulations are in good agreement with the experimental results. This work demonstrates that 14ReaxFF method is a computationally feasible and reliable approach to elucidate the intricate 15 pyrolysis mechanism of oleic-type triglycerides. 16

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Seventeen novel 2-(5-amino-1-(substituted sulfonyl)-1H-1,2,4-triazol-3-ylthio)-6- isopropyl-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one compounds were synthesized from the abundant and naturally renewable longifolene and their structures were confirmed by FT-IR, NMR, and ESI-MS. The in vitro cytotoxicity of the synthesized compounds was evaluated by standard MTT assay against five human cancer cell lines, i.e., T-24, MCF-7, HepG2, A549, and HT-29. As a result, compounds 6d, 6g, and 6h exhibited better and more broad-spectrum anticancer activity against almost all the tested cancer cell lines than that of the positive control, 5-FU. Some intriguing structure–activity relationships were found and are discussed herein by theoretical calculation.

IntroductionGlioma arises from the proliferation of neuroglial cells differentiated from the ectoderm. Evidence has confirmed that differentially expressed long non-coding RNAs (lncRNAs) may be involved in the development and progression of various tumors. The present study aimed to explore the biological function of lncRNA RHPN1-AS1 in glioma.Materials and methodsThe expressions of RHPN1-AS1 in glioma tissues and cells were examined using RT-PCR. Colony formation assay, MTT assay, wound healing assay and transwell assay were performed to detect cell cloning efficiency, proliferation, migration and invasion of glioma cells, respectively. Western blot was applied to assess the expression levels of migration-related and invasion-related proteins. Online bioinformatic tools and luciferase reporter assay were, respectively, employed to predict and verify the downstream target microRNA/gene of RHPN1-AS1.ResultsRHPN1-AS1 was up-regulated in glioma tissues and cells. The cell proliferation, migration and invasion of glioma were inhibited when the expression of RHPN1-AS1 was down-regulated in glioma cells. The expressions of migration-related and invasion-related proteins were also suppressed in siRHPN1-AS1 groups. Furthermore, we predicted and verified that RHPN1-AS1 was directly targeted to miR-625-5p/REG3A. Our study demonstrated that the knockdown of RHPN1-AS1 inhibited the proliferation, migration and invasion activity of glioma cells via regulating miR-625-5p/REG3A expression.ConclusionThe results revealed that the lncRNA RHPN1-AS1 may be a molecular target in glioma therapy.

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