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Epidermal growth factor receptor (EGFR) is a preferred target for treating cancer. Compared to 3D-QSAR, 4D-QSAR has the feature of conformational flexibility and free alignment for individual ligands. In present studies, the 4D-QSAR of 131 analogs of 4-anilino quinazoline for EGFR inhibitors was built. The GROMACS package was employed to yield the conformational ensemble profile. The field descriptors of Coulomb and Lennard−Jones potentials were calculated by LQTA-QSAR (Laboratory of Theoretical and Applied Chemometrics, QSAR). The filter descriptors and variable selection is very important, w..read more
Biying Cai, Tiansheng Zhao, Daogang Qin and Guogang Tu
- 05 Jun 2025
- Volume Detail: VOLUME 47, NO3, JUNE-2025
- Pages: 204
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New series of penta-coordinated complexes of iron (II) and cobalt(III) (9-14) bearing quadridentate Schif base salicylideneimine based ligands (5-8) were prepared and characterized by their physical properties and spectroscopic methods of analysis. The new salenes contain either chloro or methyl groups on the phenyl back bone and chloro or diethylamine on the terminal phenyl groups. The structural parameters and charge distribution as well as the influence of the electron withdrawing (EWG)/ electron releasing (ERG) substituents were evaluated via density functional theory (DFT). The data revea..read more
Haitham H. Al-Sa’doni, Adnan S. Abu-Surrah, Hamzeh M. Abdel-Halim and Khaleel I. Assaf
- 05 Jun 2025
- Volume Detail: VOLUME 47, NO3, JUNE-2025
- Pages: 213
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: In the present investigation, a lanthanum/iron oxide nanocomposite was prepared and employed for the removal of methyl orange dye. The nanocomposite was prepared via a co-precipitation method. Lanthanum nitrate hexahydrate (La(NO3)3.6H2O) and iron nitrate hexahydrate (Fe(NO3)2.6H2O) were precursor salts. The prepared nanocomposite was characterized using XRD, SEM, FTIR, EDX and UV/Vis spectroscopy. The average particle size measured by Scherrer’s relation was in 15-20 nm range and particles showed the tendency of aggregates formation. The photocatalytic activity of the nanocomposite was eval..read more
Rubina Nawaz, Muhammad Asghar Jamal, Bushra Naseem, Majid Munir, Munawar Iqbal
- 05 Jun 2025
- Volume Detail: VOLUME 47, NO3, JUNE-2025
- Pages: 221
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In this work, we evaluated the DNA interaction behaviors of previously prepared and characterized peripherally tetra-substituted Mg(II) phthalocyanine containing a tetrakis (benzhydryloxy) group. The 2, 10, 16, 24-tetrakis (benzhydryloxy phthalocyaninato) Mg(II) complex was studied is soluble in organic solvents. During the synthesis and characterization phase, absorption spectroscopy, infrared spectroscopy and 1H NMR were utilized to elucidate the chemical structure of the MgPc complex. For this complex, DNA binding behaviours were investigated with various techniques like electronic absorpt..read more
Ali Arslantaş and Mehmet Salih Ağırtaş
- 05 Jun 2025
- Volume Detail: VOLUME 47, NO3, JUNE-2025
- Pages: 234
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The lead content in piezoelectric ceramic (lead-zirconate-titanate) capacitors is a major draw back due to its hazardous nature. As a result, alternate materials must be sought. The Ba0.91Ca0.09Sn0.01Ti0.99O3 (BCST) ceramic was synthesized via solid-state synthesis and studied via energy dispersive spectroscopy, scanning electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, and dielectric measurements for use in ceramic capacitors. The BCST ceramic EDS spectrum confirmed Ca, Ba, O, Sn and Ti, as well as a trace quantity of C, Au, and Pd impurities. As determined by I..read more
T.O. Daniel, L.C. Okafor, J.U. Arikpo, E. Udeh, O.D. Shaibu, G.O. Edaogbogun and P.E. Okobi O.K. Olawale
- 05 Jun 2025
- Volume Detail: VOLUME 47, NO3, JUNE-2025
- Pages: 241
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This paper explores the molecular mechanism of the interaction of rhodopsin (RT), an active ingredient of traditional Chinese medicine, with bovine lactoferrin (BLF) and its potential role in cancer therapy. The protein action network of RT on tumors was explored by network pharmacology; multispectral and molecular simulation techniques were used to study the interaction mechanism between RT and BLF, and the mediating role of metal ions with the RT-BLF system. The network pharmacology results showed that RT-BLF had similar binding energies to RT-validated core target proteins, confirming BLF a..read more
A’ning Xu, Yanan Wu, Ming Guo, Keli Zhao, Yubo Zhang, and Xiangjun Dong
- 05 Jun 2025
- Volume Detail: VOLUME 47, NO3, JUNE-2025
- Pages: 250
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Drugs comprising benzimidazole-triazole structure have become increasingly clinically significant in recent years, making them more efficient scaffolds in medicinal chemistry. Due to their numerous biological characteristics, these moieties have gained tremendous attention. The objective of the current study was to effectively synthesize a new series of benzimidazole-triazole analogues. Within the scope of this study, potential benzimidazole-triazole derivatives (7a–7e) were synthesized according to the methods we used before and antifungal activity tests were performed. The structures of thes..read more
Zahra Maryam, Ulviye Acar Çevik, Ravikumar Kapavarapu, Emir Güzel, Uğur Kayış,
Ülküye Dudu Gül, Yusuf Özkay and Zafer Asım Kaplancıklı
- 05 Jun 2025
- Volume Detail: VOLUME 47, NO3, JUNE-2025
- Pages: 267
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Samples of native Pakistani wood looked into as possible locally obtained raw materials for the manufacturing of biochar. The best feedstock found to be pure softwood through screening studies. Using design of experiments, the effects of operating factors, such as flow rate of activating gas (CO2), contact time and heating ramp rate on ultimate biochar properties studied. The response variables that chosen were surface area and biochar yield. The experimental run conditions were determined using Minitab, which also recommended an ideal output of 60 minutes of contact time and a 17 °C/min ramp ..read more
Kalsoom Sarwar, Zill-i-Huma Nazli, Hassan Munir, Maryam Aslam, Nusrat Shafiq
- 05 Jun 2025
- Volume Detail: VOLUME 47, NO3, JUNE-2025
- Pages: 278
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