A lignin-based controlled/sustained release hydrogel by integrating mechanical strengthening and bioactivities of lignin by Bowei Wang, Dingkun Qiu, Yihui Gu, Zhu Shan, Ruonan Shi, Jing Luo, Shuang Qi, Yilin Wang, Bo Jiang, Yongcan Jin

“…Such lignin-based controlled/sustained release hydrogel that integrates the molecular structure and biological difunctional features of lignin gives new insight into cost-effective, easy-to-operate manufacturing of load-bearing and bioactive materials.…”
Get full text

Genome-wide identification, characterization and expression analysis of WRKY transcription factors under abiotic stresses in Carthamus tinctorius L by Zhengwei Tan, Dandan Lu, Yongliang Yu, Lei Li, Lanjie Xu, Wei Dong, Qing Yang, Chunming Li, Xiufu Wan, Huizhen Liang

“…Results In this study, we identified 84 WRKY genes within the safflower genome, and classified them into three primary groups (Groups I, II, and III) based on molecular structure and phylogenetic relationships. Group II was further subdivided into five subgroups (II-a, II-b, II-c, II-d, and II-e). …”
Get full text

3D-QSAR, design, molecular docking and dynamics simulation studies of novel 6-hydroxybenzothiazole-2-carboxamides as potentially potent and selective monoamine oxidase B inhibitors by Dong Xie, Dong Xie, Yongzheng Tian, Li Cao, Penghang Guo, Penghang Guo, Zhibiao Cai, Jie Zhou

“…Background6-hydroxybenzothiazole-2-carboxamide is a novel, potent and specific inhibitor of monoamine oxidase B (MAO-B), which can be used to study the molecular structure and develop new neuroprotective strategies.ObjectiveThe aim of this study was to create an effective predictive model from 6-hydroxybenzothiazole-2-carboxamide derivatives to provide a reliable predictive basis for the development of neuroprotective MAO-B inhibitors for the treatment of neurodegenerative diseases.MethodsFirst, the compounds were constructed and optimized using ChemDraw and Sybyl-X software. …”
Get full text

«Green-Ligand» in Metallodrugs Design—Cu(II) Complex with Phytic Acid: Synthetic Approach, EPR-Spectroscopy, and Antimycobacterial Activity by Kseniya A. Koshenskova, Natalia V. Makarenko, Fedor M. Dolgushin, Dmitriy S. Yambulatov, Olga B. Bekker, Matvey V. Fedin, Sergei A. Dementev, Olesya A. Krumkacheva, Igor L. Eremenko, Irina A. Lutsenko

“…The phytate <b>1</b> is completely deprotonated; six phosphate⁻ fragments (with atoms P1–P6) are characterized by different spatial arrangements relative to the cyclohexane ring (1a5e conformation), which determines two different types of coordination to the complexing agents—P1 and P3, P4, and P6 have monodentate, while P2 and P5 are bidentately bound to Cu²⁺ cations. The molecular structure of the anion complex is stabilized by a set of strong intramolecular hydrogen bonds involving coordinated water molecules. …”
Get full text

Characterization of an IncR Plasmid with Two Copies of ISCR-Linked qnrB6 from ST968 Klebsiella pneumoniae by Changrui Qian, Xinyi Zhu, Junwan Lu, Kai Shen, Qianqian Chen, Wangxiao Zhou, Hongmao Liu, Wei Lu, Danying Zhou, Zhewei Sun, Xi Lin, Kewei Li, Qiyu Bao, Teng Xu, Shunfei Lu

“…To characterize the molecular structure of IncR plasmid-related sequences, comparative genomic analysis was conducted using 261 IncR plasmid backbone-related sequences. …”
Get full text

On the Exponential Atom-Bond Connectivity Index of Graphs by Kinkar Chandra Das

“…Several topological indices are possibly the most widely applied graph-based molecular structure descriptors in chemistry and pharmacology. …”
Get full text

Discovery of new topological insulators and semimetals using deep generative models by Tao Hong, Taikang Chen, Dalong Jin, Yu Zhu, Heng Gao, Kun Zhao, Tongyi Zhang, Wei Ren, Guixin Cao

Get full text

Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations by Mahmoud A. S. Sakr, Samy A. El-Daly, El-Zeiny M. Ebeid, Sadeq M. Al-Hazmy, Mohammed Hassan

“…Also, the influence of pH on the absorption spectra of the DDP molecule was studied. The molecular structures of these quinoline derivatives have been optimized via utilizing the B3LYP/6-31G (d) level of theory. …”
Get full text

On the Vibration of Single-Walled Carbon Nanocones: Molecular Mechanics Approach versus Molecular Dynamics Simulations by R. Ansari, A. Momen, S. Rouhi, S. Ajori

“…The vibrational behavior of single-walled carbon nanocones is studied using molecular structural method and molecular dynamics simulations. …”
Get full text

On Computation of Face Index of Certain Nanotubes by Ansheng Ye, Aisha Javed, Muhammad Kamran Jamil, Kanza Abdul Sattar, Adnan Aslam, Zahid Iqbal, Asfand Fahad

“…In this paper, we derive the analytical closed formulas of face index of some planar molecular structures such as TUC4, TUC4C8S, TUHC6, TUC4C8R, and armchair TUVC6.…”
Get full text

On Computation of Edge Degree-Based Banhatti Indices of a Certain Molecular Network by Jiang-Hua Tang, Muhammad Abid, Kashif Ali, Asfand Fahad, Muhammad Anwar Chaudhry, Muhammad Imran Qureshi, Jia-Bao Liu

“…In graph theory, we correlate molecular descriptors to the properties of molecular structures. Here, we compute some Banhatti molecular descriptors for water-soluble dendritic unimolecular polyether micelle. …”
Get full text

Adsorption of Water on Activated Carbon — a Thermodynamic Study by Immersion Calorimetry by M. Friedrich, K.H. Radeke, A.A. Isirikyan, R.S. Vartapetyan

“…They illustrate the different molecular structures of the adsorbed water phase within the activated carbon. …”
Get full text

Insights into the Allosteric Regulation of Human Hsp90 Revealed by NMR Spectroscopy by Tjaša Goričan, Simona Golič Grdadolnik

Get full text

Computing Topological Indices and Polynomials of the Rhenium Trioxide by Shahid Imran, Muhammad Mudassar Raza, Niat Nigar, Syed Ajaz K. Kirmani, Fikre Bogale Petros

“…These topological indices are used to model quantitative structure relationships QSARs, which are connections between the work of biological or other molecular structures and the chemical structures. This study computed the first, second, and Hyper Zagreb indices, as well as Zagreb polynomials, Redefined Zagreb indices, Randic index, ABC index, and GA index of chemical structure of Rhenium Trioxide.…”
Get full text

Spin and Pseudospin Symmetry in Generalized Manning-Rosen Potential by Hilmi Yanar, Ali Havare

“…Spin and pseudospin symmetric Dirac spinors and energy relations are obtained by solving the Dirac equation with centrifugal term for a new suggested generalized Manning-Rosen potential which includes the potentials describing the nuclear and molecular structures. To solve the Dirac equation the Nikiforov-Uvarov method is used and also applied the Pekeris approximation to the centrifugal term. …”
Get full text

A Survey on Generalized Topological Indices for Silicon Carbide Structure by Sajid Mahboob Alam, Fahd Jarad, Abid Mahboob, Imran Siddique, Taner Altunok, Muhammad Waheed Rasheed

“…The application of graphs in chemical and molecular structures has exponentially increased during the last few years. …”
Get full text

Valency-Based Topological Properties of Linear Hexagonal Chain and Hammer-Like Benzenoid by Yi-Xia Li, Abdul Rauf, Muhammad Naeem, Muhammad Ahsan Binyamin, Adnan Aslam

“…Mathematical associations between a particular molecular or biological activity and one or several biochemical and/or molecular structural features are QSPRs (quantitative structure-property relationships) and QSARs (quantitative structure-activity relationships). …”
Get full text

Textual and chemical information processing: different domains but similar algorithms by Peter Willett

“…Applications discussed include: an algorithm for distribution sorting that has been applied to the design of screening systems for rapid chemical substructure searching; the use of measures of inter-molecular structural similarity for the analysis of hypertext graphs; a genetic algorithm for calculating term weights for relevance feedback searching for determining whether a molecule is likely to exhibit biological activity; and the use of data fusion to combine the results of different chemical similarity searches.…”
Get full text

DFT Study and Antiparasitic Activity of Some Azo Dyes Containing Uracil by Nevin Süleymanoğlu, Pınar Kubaşık, Şahin Direkel

“…In molecular modeling study, all calculations were performed using DFT/B3LYP/6-311++G(d,p) method. The molecular structures of the possible tautomeric forms of dyes I and II were optimized, and their molecular total energies were calculated in the gas phase and DMSO solvent. …”
Get full text

Characterization of Extremal Unicyclic Graphs Using F-Coindex by Muhammad Imran, Yasir Ali, Zainab Bibi, Muhammad Saad Ghafar

“…The study of forgotten index and coindex for the molecular structures of some special chemical graphs (compounds and drugs) has proven significant in medical and pharmaceutical drug design fields by making reliable statistical conclusion about biological properties of new chemical compounds and drugs. …”
Get full text