VOLUME 47, NO3, JUNE-2025

4D-QSAR Analyses for EGFR Inhibitors Based on CDDA-OPS-GA Method

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, which was performed by means of comparative distribution detection algorithm (CDDA), ordered predictors selection (OPS) and genetic algorithm (GA) method. Best 4D-QSAR model yielded satisfactory statistics (R2 = 0.71), good performance in internal (Q2 LOO = 0.60) and external prediction (R2 pred = 0.69, k = 0.97, k′ = 1.01). The 4D-QSAR was shown to be robust (Q2 LMO = 0.59) and was not built by chance (R2 YS = 0.17, Q2 YS = −0.25). The model has a good potential for rational design new EGFR inhibitorsread more

---

Biying Cai, Tiansheng Zhao, Daogang Qin and Guogang Tu

Chloro-Iron and Cobalt Complexes with Functionalized Quadridentate Schiff-Base Salen Ligands: Synthesis, Characterization and DFT Calculations

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 revealed that changing either the metal center or the substituents on the ligand affect the structural parameters, charge distribution, and the M-Cl bond lengthread more

---

Haitham H. Al-Sa’doni, Adnan S. Abu-Surrah, Hamzeh M. Abdel-Halim and Khaleel I. Assaf

Lanthanum/Iron Oxide Nanocomposite for Photo-Ultrafast Removal of Methyl Orange Dye and Toxicity Evaluation

: 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 evaluated against methyl orange (MO) dye (as a model organic pollutant) and up to 96% degradation of dye was achieved within 120 minutes of irradiation. The scavenging studies showed that •OH radical played a major role in MO dye degradation followed by h+ and e- species. The cytotoxicity of treated and untreated wastewater sample was evaluated by the Allium cepa assay. The root lengths and root count were recorded in the case of untreated, treated wastewater, positive control (methyl methanesulfonate) and negative control (distilled water) samples. The increase in root length and root count was observed to be 50% and 28.57% in the treated versus the untreated wastewater sample. The lanthanum/iron oxide nanocomposite also showed promising recyclability and reusability potential. The prepared lanthanum/iron oxide nanocomposite showed promising photocatalytic activity, which could have potential application for the remediation of dyes in the textile effluents.read more

---

Rubina Nawaz, Muhammad Asghar Jamal, Bushra Naseem, Majid Munir, Munawar Iqbal

Probing the DNA Interaction Behavior of Tetrakis (benzhydryloxy Phthalocyaninato) Mg (II) Complex

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 absorption spectroscopy, fluorescence emission spectra, electrophoresis and thermal denaturation. To reveal the binding pattern of the MgPc complex to DNA, the binding constant was calculated and found to be 1.73 × 106 M-1 for the complex. All the results obtained from the techniques applied showed that MgPc tends to interact with the DNA molecule and confirmed that this interaction occurs intercalatively.read more

---

Ali Arslantaş and Mehmet Salih Ağırtaş

Synthesis and Characterization of Calcium and Tin Co-Doped Barium Titanate (Ba0.91Ca0.09Sn0.01Ti0.99O3) Ceramic Using Solid State Synthesis for Energy Storage Application in Ceramic Capacitor

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 ImageJ, the SEM image shows grains of inhomogeneous shape and porosity with a nonuniform distribution of grains and an average grain size of 1.64 μm. The XRD results show that a crystalline ceramic with a tetragonal perovskite structure and an average crystalline size of 26.35 nm exists. The evolution of the FTIR and dielectric behavior reveals the presence of two phase transitions, TR-O and TO-T (tetragonal-orthorhombic phase transition at 150°C and orthorhombic-tetragonal phase transition at 500°C), as well as a dielectric constant relaxation behavior that makes it suitable for use in ceramic capacitors. The properties obtained are suitable for the manufacture of multilayer ceramic capacitors using Ba0.91Ca0.09Sn0.01Ti0.99O3.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

Characterization of the Pharmacological Mechanism and Protein Binding Mechanism of Rhaponticin: Network Pharmacology Combined with Multispectral Analysis Insight

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 as a potential target of RT for cancer treatment. It was further verified by multispectral analysis that the binding of RT-BLF formed spontaneous and stable complexes and the burst mechanism was dominated by static quenching, and the metal ions Co (II) and Ni (II) acted as bridges in the reaction to enhance the interaction between RT-BLF. The molecular modeling results showed that hydrogen and hydrophobic bonds play important roles in the RT-BLF system to form stable complexes. This study elucidated the mechanism of interaction between RT and BLF, and verified the bridging role of metal ions in the RT-BLF system to promote stable binding, which provides a basis for the application of RT and a new idea for the study of active ingredients in traditional Chinese medicine.read more

---

A’ning Xu, Yanan Wu, Ming Guo, Keli Zhao, Yubo Zhang, and Xiangjun Dong

Synthesis and Molecular Docking Study of Benzimidazole-Triazole Derivatives as Antifungal Agents

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 these hybrids were elucidated using NMR, mass spectrometry, and elemental analysis. Then the antifungal activity of these hybrid compounds were tested in-vitro against Candida krusei, Candida albicans, Candida glabrata, and Candida parapsilopsis. Compounds 7a and 7b showed highest activity, with 0.97 µg/ml minimum inhibitory concentration. Then evaluation of the molecular interactions between compounds 7a and 7b and the fungal cytochrome P450 lanosterol 14α-demethylase protein was performed using in silico docking simulations. To demonstrate the new compounds' druggability, in-silico pharmacodynamics and ADMET characteristics were also performed. The findings of this study suggest that the compounds 7a and 7b could be useful leads for the development of new 14α -demethylase inhibitors.read more

---

Zahra Maryam, Ulviye Acar Çevik, Ravikumar Kapavarapu, Emir Güzel, Uğur Kayış, Ülküye Dudu Gül, Yusuf Özkay and Zafer Asım Kaplancıklı

A Novel Investigation of the Design of Experiments on Pakistani Wood Biochar and the Impact of Process Constraints on Biochar's Characteristics

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 rate for maximal reactions. Softwood produced the largest surface area (744 m2/g) at 850 °C, despite a 13% yield. The observed surface area, with a yield of approximately 16%, was 593 m2/g under optimal conditions. Pareto charts, which showed a strong correlation with experimental data, indicated that the chosen answers were unaffected by the gas flow rate. The pore structure consisted of a blend of meso and micro pores, with an average point of zero charge of 7.20 ± 0.01 and pore diameters of 2-6 nm. According to proximate analysis, the optimized biochar fixed carbon content increased from 20% in the feedstock to 80%. The biochar’s multilayer carbon structure revealed via morphological investigation. The findings demonstrate the importance of the chosen feedstock as a possible basis of biochar material as well as the significance of the interaction between effective variables and their ultimate properties in the formation of biocharread more

---

Kalsoom Sarwar, Zill-i-Huma Nazli, Hassan Munir, Maryam Aslam, Nusrat Shafiq