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Cotton is one of the most important crops in the world. GDSL-type esterases/lipases (GELPs) are widely present in all kingdoms and play an essential role in regulating plant growth, development, and responses to abiotic and biotic stresses. However, the molecular mechanisms underlying this functional diversity remain unclear. Here, based on the identification of the GELP gene family, we applied genetic evolution and molecular simulation techniques to explore molecular mechanisms in cotton species. A total of 1502 GELP genes were identified in 10 cotton species. Segmental duplication and differences in evolutionary rates are the leading causes of the increase in the number and diversity of GELP genes during evolution for ecological adaptation. Structural analysis revealed that the GELP family has high structural diversity. Moreover, molecular simulation studies have demonstrated significant differences in the properties of the binding pockets among cotton GELPs. In the process of adapting to the environment, GELPs not only have segmental duplication but also have different evolutionary rates, resulting in gene diversity. This diversity leads to significant differences in the 3D structure and binding pocket properties and, finally, to functional diversity. These findings provide a reference for further functional analyses of plant GELPs.

Additional file 4: Table 2. The relative expression of RBOHE by qRT-PCR. Values are means ± SD of three replicates. Asterisks represent statistically significant differences between sterile line and its maintainer(* P < 0.05; ** P < 0.01, Student’s t tests).

Additional file 3: Table 1. The relative expression of antioxidase genes by qRT-PCR. Values are means ± SD of three replicates. Asterisks represent statistically significant differences between sterile line and its maintainer (*P < 0.05; ** P < 0.01, Student’s t tests). GPX, Glutathione peroxidase; APX, Ascorbate peroxidase.

Additional file 5: Table 3. Primer sequence.

In order to solve the problem that the blurred image of a moving object decreases accuracy in the process of detecting the payload swing angle of an overhead crane based on vision, and the tracking failure caused by the drastic change of grey targets, a robust real-time detection method of the load swing angle of a bridge crane is proposed. This method uses a spherical marker attached to the load, which is insensitive to rotation and tilt when it is detected. First, it uses the mean shift algorithm combined with Kalman filter to track the moving objects in the image plane continuously, and then integrates the method of minimum area circle to detect the spherical marker image in the region of interest accurately and quickly. Finally, combined with the geometric method, the real-time swing angle is calculated. In addition, the angle diagram method is used to increase the speed of calculating the swing angle. The experimental results show that the method is effective for detecting the load target swing angle of different trolley motion speed.

In order to solve the problem that the moving object blurred image decrease the detection accuracy in the process of detecting the payload swing angle of overhead crane based on vision, and the tracking failure caused by the drastic change of gray targets, a robust real-time detection method of payload swing angle of overhead crane is proposed. This method uses a spherical marker attached to the payload, which is insensitive to rotation and tilt when it is detected. Firstly, it uses the mean shift algorithm to track the moving objects in the image plane continuously, and then integrates the method of minimum area circle to detect the spherical marker image in the region of interest accurately and quickly. Finally, combined with the geometric method, the real-time swing angle is calculated. In addition, the angle table method is used to increase the speed of calculating the swing angle. The experimental results show that the method is effective for detecting the payload target swing angle of different trolley motion speed.

Using traditional Chinese medicine formula Ling-Gui-Zhu-Gan decoction (LGZGD) plus selective β1-adrenergic receptor inhibitor metoprolol to treat arrhythmia of coronary heart disease can significantly improve efficiency with no adverse reactions. However, the effect of major components of LGZGD on the plasma protein binding of metoprolol is unclear. Firstly, this study aimed to computationally predict the molecular interactions between metoprolol, the major components of LGZGD, and bovine serum albumin (BSA). Secondly, the plasma protein binding of metoprolol combined with major components of LGZGD was investigated by UPLC analysis coupled with ultrafiltration. The MOE (2008.10) software package was used to investigate the molecular interactions among metoprolol, the major components of LGZGD, and BSA. Using in vitro experiments, BSA was separately spiked with a mixtures of metoprolol and the major components of LGZGD. The results showed that metoprolol interacted with BSA mainly through arene–arene interactions, as did cinnamic acid and liquiritin. However, the energy scores of cinnamic acid and liquiritin were lower than that of metoprolol. There were no interactions between metoprolol and the major components of LGZGD. Further studies in vitro showed that the presence of the major components of LGZGD did not change the plasma protein binding of metoprolol. We adopted molecular docking to predict the drug–herb plasma protein binding interactions of metoprolol and then used ultrafiltration to verify the docking results. There were no drug–herb interactions between metoprolol and LGZGD in BSA, which indicated that this combination therapy might be safe and feasible.

The reaction of [NH4]2[MO2S2], AgI and (n-Bu)4NBr in solid state produced the polyoxometalates [(n-Bu)4N]4[M6O19][Ag2I4] (1, MMo; 2, MW) which were structurally determined. The crystals of 1 and 2 are isomorphous, monoclinic, space group P21/c. 1, a = l.6624(2), b=1.6699(3), c=l.7217(2) nm, β=98.29(1)°, V=4.729(1) nm3, Z=2, R=0.040, Rw“0.037; 2, a = 1.6636(3), b = 1.6733(3), c = 1.7190(3) nm, β=98.25(1)°, V=4.736(l) nm3, Z = 2, R = 0.038, Rw = 0.047. The results of the structure determination showed that the two compounds had the same structures whose skeletons are composed of [Ag2I4]2. and [M6O19]2-. The difference of them and heteropolymetalate compounds synthesized in solution is that the title compounds contain cluster. ion, heteropolymetalate and organic cations, while the latter is only composed of heteropolymetalate and organic cations.

An unsymmetrical diimide-disulfonato phthalocyanatozinc dipotassium salt was first synthesized by direct condensation of 1,2,4,5-tetracarboxylicbenzene with 4-sulfophthalic acid mono-potassium salt. Then, the condensed product was separated by reverse HPLC method and further purified by a membrane separation method. The structure of the title isomer was characterized by UV/Vis, IR, elemental analysis as well as 1H NMR.

A series of sulfonated (S) phthalimidomethyl (P) zinc phthalocyanines (Pc) was synthesized in a reaction, in which both kinds of substituents were introduced to ZnPc simultaneously. The products were separated by HPLC. The five different fractions obtained were further purified by a membrane separation method, and then characterized by UV/Vis, IR, element analysis and the abilities to generate singlet oxygen upon irradiation by light as well as a preliminary determination ofin vitro antitumor activities. The results show that one of the five separating parts with formula of ZnPcS2P2 exhibited rather good PDT activity. The compound was further characterized by NMR, MS and thermal analysis. Studies onin vivo antitumor activities of ZnPcS2P2 as photosensitizer show that its inhibitory rate was up to 89.8% and 90.8% for S180 and U14 solid tumors transplanted in mice respectively when the dosage of drug was 2 mg/kg and the dosage of laser light with 670 nm wavelength was 72 J/cm2. Several structural factors influenced on the PDT activities were discussed.

Two complexes with 2,2′-diamine-4,4′-bithiazole (L), [cis-L2CoCl2]·CH3OH and [cis-L2NiCl2]·CH3OH were synthesized and characterized by elemental analysis and IR spectroscopy. The X-ray crystal structure of [cis-L2CoCl2]·CH3OH has been determined. The coordinated molecules all contain a six-coordinated cobalt atom chelated by two 2,2′-diamine-4,4′-bithiazole ligands and two Cl− ions in a cis arrangement. The CoN bond lenghts range from 2.120 to 2.194 A and the CoC(1) bond lengths are 2.469 and 2.499 A. The effect of these complexes on the DNA synthesis of sarcoma 180 tumour cells has been investigated by the technique of isotopic liquid scintillation. The results indicated that complexes show ability to inhibit DNA synthesis of the tumour cells.

A new one-dimensional compound TiO 4 (Te 2 ) 4 TeI 4 has been synthesized. Its important structural features are that of a distorted tetrahedral oxygen-centered cluster of Ti atoms bridged by Te 2 groups and that each μ 4 -Te atom connects two neighboring clusters to form a chain. It is found that the stable compounds with M 4 O cluster core meet 4 n electron criterion.

The compound [(tmpa)Zn(im)Zn(tmpa)](ClO 4 ) 3 [where tmpa is tris(2-pyridyl)-methylamine and im is imidazolate anion] was synthesized, and its crystal structure was determined by X-ray diffraction methods. The structure consists of a dimeric complex bridged by the deprotonated imidazole. The geometry of the coordination polyhedron around the zinc(II) ions is very near to trigonal bipyramidal. The electronic spectrum indicates the corresponding copper(II) dimer has the same geometrical structure as the zinc(II) dimer. Its ESR powder X-band spectrum shows features typical of an S = 1 system. Variable-temperature (4.2–300 K) magnetic susceptibility data give the antiferromagnetic interaction parameter J = −32.0 cm −1 . This behaviour is best accounted for by a super-exchange mechanism involving σ-exchange pathways.

The title compound has been synthesized and its crystal structure determined at room temperature. The final R is 0.047 for 2216 independent observed reflections with I ⩾ 3σ(I). The crystal structure consists of repeated [Cu(bipy)2(sacch)]+ cations, non-coordinated saccharin anions and three lattice water molecules. In the complex cation [Cu(bipy)2(sacch)]+], the Cu2+ is bonded to the five nitrogen atoms originating from two bipyridines and one saccharin with a distorted trigonal-bipyramidal stereochemistry. The d-d transition absorption and IR spectra of the title compound crystal are also reported and are explained perfectly by the scaling radial theory proposed by us.

The synthetic route, structural features and qualitative results of molecular orbital calculations for 10 cubane-type tetranuclear molybdenum (tungsten) clusters with S 2 P(OC 2 H 5 ) 2 (dtp) as the ligand are summarized. There are two cluster cores, [Mo 4 S 4 ] and [Mo 4 OS 3 ], in the structures of a series of the compounds. Two isomer configurations—α and β—exist for both cubane cores which possess very similar total energies. The difference between the α and β configurations lies only in the coordinating fashion of the dtp ligands to the molybdenum (tungsten) atoms. A characteristic feature of these M S tetranuclear cluster compounds is that a change in the number of electrons of {Mo 4 } from 10 to 12 does not affect the fundamental cubane-like molecular configuration. This may be attributed to the effect of symmetry of the cluster structure and the nature of the ligand on the electronic structure of the compounds.

The tetranuclear molybdenum cluster {[Mo 4 S 4 (μ-OAc) 2 (dtp) 4 ·H](CH 3 ) 2 CO} ( 4 ) (dtp=S 2 P(OEt) 2 ) was obtained by the reaction of [Mo 3 S 4 (dtp) 4 (H 2 O)] with Mo(CO) 6 in HOAc/Ac 2 O medium and then by recrystallization from acetone. The crystal belongs to the space group C 4 2n - P 2/ n with two molecules in a unit cell whose dimensions are a =17.271(3), b =11.985(3), c =13.061(2) A and β=105.94(1)°, V =2599(2) A 3 , D c =1.826 g/cm 3 . On the basis of 3613 independent reflections with I ⩾3σ( I ), the structure was refined to R =0.040, R w =0.055. The cluster anion [Mo 4 S 4 (μ-OAc) 2 (dtp) 4 ] − contains a [Mo 4 S 4 ] 5+ cubane type core. This formulation is supported by XPS, ESR and 1 H NMR measurements of 4 . There are 11 electrons which make up six MoMo bonds.

The additive reaction of SbCl3 to trimolybdenum clusters with loose coordination sites, Mo3(μ3-S) (μ-S)3 [S2P (OEt)2]4 · L' (1 L' H2O; 2, L' C3H3ON), in a C2H5OH-HCl medium yields complexes {Mo3 (μ3-S) [(μ-S)3 · SbCl3] [S2P (OEt)2]4 · (C2H5OH)} (C2H5OH) (3) and {Mo3 (μ3-S) [(μ-S)3 · SbCl3] [S2P (OEt)2]3 [SXP (OEt)2] · (C3H3ON)} (X S,O) (4), respectively. The crystal and molecular structures of these two compounds have been determined by single crystal X-ray crystallography: crystal 3 belongs to the monoclinic system, P21,/n, while crystal 4 belongs to the triclinic system, P 1, The intensity data were collected on an Enraf-Nonius CAD-4 diffractometer with graphite-monochromatized MoKα radiation by using the ω-2θ technique. The structures were solved by the Patterson method as well as direct methods and refined by full matrix least-squares method. Final R values were 0.078 for crystal 3 and 0.068 for crystal 4, respectively. The result of the structure determination showed that the two molecular structures are practically formed by connecting a trimolybdenum clusters with loose coordination sites, {Mo2(μ3-S)- (μ-S)3[S2P(OEt)2]4 · L (L C2H5OH, C3H3ON), with a SbCl3 molecule through three (μ-S) atoms to form the {Mo SbS4} core of a cubane-like type. There are relatively weak coordination bonds between the Sb and the three (μ-S) atoms, while no bonding interaction between the Sb and the three Mo atoms is found. In the additive compounds the structural character of the trimolybdenum clusters with loose coordination sites has significantly been changed. In addition, 3 still has the reactivity for the loosely coordinated EtOH to be replaced by an oxazole ring to form crystal 4. However, the three (μ-S) atoms may be regarded as triple bridging S atoms each connecting two Mo atoms and a Sb atom. The information obtained serves as an evidence that the tetranuclear clusters might be formed by a [3 + 1] reaction mode.

A new kind of binuclear tungsten complex {W2[SC(NH2)NHCH2CHCH2]3Cl6} H2O was synthesized by mixing a concentrated hydrochloric acid solution of [W2Cl]3− with allylthiourea and investigated by X-ray structural analysis. The crystal is monoclinic, belonging to the space group P21, with the following parameters: a = 8.496(1)A, b = 18.760(2)A, c = 8.591(1)A, β = 91.36(1)' and Z = 2 with Dc = 2.297 g·cm−3. The structure was solved by heavy atom method and difference Fourier synthesis and refined by full-matrix least-squares technique to a final R factor of 0.038 for 2812 independent reflections with I ≥ 3σ(I). The result shows that in the structure each W atom forms an octahedral coordination with three Cl atoms and three bridging S atoms of the allylthiourea molecules. These two octahedra share a common face to form a binuclear complex with a very much shorter W-W bond distance (2.443(1)A), indicating a strong interaction between the two W atoms. Judging from the orientation of the thiourea ligand groups with respect to the W-S bonds, the thiourea S atoms are coordinated to the two W atoms in different manners. It is noted that one of the two W atoms is located at the point of intersection of the three thiourea planes, while the other W atom is located quite apart from these thiourea planes with three W-S bonds nearly perpendicular to each of them respectively.

In this paper, we report the crystal structure of the low temperature form of barium borate-a new type of SHG material. Ba3(B3O6)2 crystal belongs to trigonal system with space group C34-R3. There are 6 formula units in one hexagonal cell. The unit cell dimensions referring to hexagonal axes are a = b = 12.532?, c = 12.717?. Diffraction data were collected on Philips PW-1100 four-circle diffractometer. The number of independent reflections amounts to 693. The structure was determined by conventional three-dimensional Patterson and Fourier syntheses and refined by "block diagonal" matrix least-squres procedures to R = 0.046. This structure can be considered as a layer step type of lattice built up by Ba2+ and (B3O6)3- rings atterna-tively. The anion (B3O6)3- group is nearly planar with its plane perpendicular to the threefold axis which passes through the center of the ring. Each barium atom has seven oxygen neighbors. In comparison with the high temperature form of barium borate, it is shown that the acentric symmetry of the barium cations in this structure changes the electron density distribution of the inorganic conjugated boron-oxygen rings, thereby making principal contributions to the SHG effect.