VOLUME 48, NO3, JUNE-2026

Computational Insights of Completely Non-Fused Ring Acceptor through Synergetic Engineering of Terminal

The development of stable and efficient solar cells with high power conversion efficiency is a subtle challenge. To compete by attaining a decreased band gap and uplifted power conversion efficiency, five new molecules (PM1-PM5) are formulated through the synergetic engineering of the terminal acceptor. The bond angle of the molecules PM1-PM5 ranges from (0.09 – 1.78 θ◦) and the bond length (1.41 – 1.43 Å). The computed molecules highlighted promising outcomes with a lowered band gap, bathochromic shift in absorption spectra, excellent excitation phenomenon, lower exciton binding energy, prominent LHE, and sufficient open circuit voltage required for commercialization. The MPW1PW91 functional with 6-31 G (d, p) methodology is selected for computational analysis. Among all customized chromophores, PM4 and PM5 manifested the lowest band gap (2.09 eV), absorption at 773 and 776 nm, and decreased excitation energy (1.60 eV). PM1 and PM4 demonstrated the highest dipole moment (13.22 D and 12.80 D in chloroform solvent). Furthermore, PM1 and PM2 outperformed in light-harvesting potential and manifested better charge transfer owing to their reduced reorganization energy of electrons and holes. Of all the designed molecules PM2, PM3, and PM4 (96.33, 96.43, 97.99) have the high NTOs percentage, showing their highest excitation of the electrons. The oscillatory strength of the molecules has values from 1.8043 to 2.8974. The comparable VOC (1.34-1.56 eV) was obtained by blending investigated chromophores with a PCBM acceptor. The percentage contribution of the donor, spacer, and acceptor shows that the highest donor contribution is given by the PM2 (HOMO 60.2% and LUMO 47.3%), while the spacer contribution is given by the PM5 (21.7% and 80.3%) and the acceptor contribution is highest by the PM2 (HOMO22.8% and 17.1%). To describe this in words, all individual molecules are well made with measured electron and photoelectric parameters and are provided as stable and sufficient materials to transport holes developed for the marketing of solar devices.read more

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Tahira Faiz, Haq Nawaz Bhatti, Javed Iqbal and Muhammad Yaseen

Effects of the Supercritical CO2 (ScCO2) Soaking on Pores and Oil Recovery of the Shales in the Nantun Formation of Wunan Slope Area

During the period of soaking by ScCO2, ScCO2 continuously interacted with the reservoir rocks. To perform the effects of ScCO2 on the shales of the Nantun formation, clarifying the mechanisms of improving the shale oil recovery, the experiments for permeabilities were conducted in this article. The X-ray diffraction and Electron Microscopy Scanning（SEM ）were applied on the shales of the Nantun formation before and after soaking. Based on the analysis of the macroscopic and microscopic changes such as permeabilities, mineral compositions, surface morphology, and pore-throat structures, the results showed that after 7 and 14 days of soaking by ScCO2 solution, its permeabilities of the shales in the Nantun formation will be improved at about 1.6 times and 2.4 times, respectively. ScCO2 solution had significant effects of dissolution on dolomite and calcite, but it has no significant effects on the clay minerals, quartz and feldspar contained in the shales of the Nantun formation. At a micro-scale surface dissolution, after soaking by ScCO2 solution, the original pores were enlarged with corrosion or new pores were formed, resulting in the growth of permeabilities.read more

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Yuze Zhang, Shangming Shi and Huabin Wei

Designing, Spectral Confirmation, Hirshfeld Surface Analysis and Investigation of DNA Binding and Antibacterial

Two Schiff bases have been synthesized in three steps: first by reacting 2-(2,4-dichlorophenoxy)acetic acid with ethanol to give ethyl 2-(2,4-dichlorophenoxy)acetate, which was then treated with hydrazine to give 2-(2,4-dichlorophenoxy)acetohydrazide (a) in the 2nd step, and in the 3rd step, it was further reacted separately with salicylaldehyde and 4-(diethylamino)salicylaldehyde to give the final products (E)-2(2,4-dichlorophenoxy)-N-(2-hydroxybenzylidine)acetohydrazide (1) and (E)-2-(2,4-dichlorophenoxy)-N-(4-diethylamino)-2-hydroxybenzylidene)acetohydrazide (2). The products of each step were confirmed via instrumental techniques (FTIR, NMR and single crystal XRD). The crystal systems with space groups of a & 2 were triclinic & P-1 and monoclinic & P 21/n, respectively. The ADMET studies explored the potency of the screened compounds as drug. The compounds were tested for interaction with DNA using UV-Vis spectroscopy, viscosity measurement and molecular docking and results obtained from both studies suggest the intercalative mode of interaction. Both the compounds 1 & 2 have shown significant activity against the studied bacterial strains as compared to the standard drug Ciprofloxacin. The ADMET properties of compounds 1 & 2 were examined with the help of ADMETLab 3.0 to determine their drug-like characteristics. The drug-likeness and drug score of compounds 1 & 2 are 5.86 & 0.09 and 6.4 & 0.07, respectively. DFT study shows that the compounds have good chemical reactivity due to small energy gap value (ΔE). The red lines in the contour map are due to the presence of strong electron withdrawing oxygen atoms.read more

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Aiman Siddique, Muhammad Sirajuddin, Ali Haider, Saqib Ali, Muhammad Nawaz Tahir, Moazzam Hussain Bhatti

Investigation of the Efficiency of Aminoalcohol Based Catalysts in the Addition of Diethylzinc to Aldehydes

In this study, firstly, two amino alcohols, namely, (2S)-2-[Benzyl(2-hydroxyethyl)amino]-3-methyl-butan-1-ol (1) and (2R)-2-[Benzyl(2-hydroxyethyl)amino]butan-1-ol (2) were prepared in 89 and 94% yields, respectively, and their structures were elucidated by spectroscopic methods. Then, the catalytic activities of these amino alcohols in the reaction of diethylzinc addition to benzaldehyde and its derivatives were investigated. The catalytic activity of these amino alcohols in the diethylzinc addition reaction to benzaldehyde under the optimum conditions was determined as 96% conversion and 40% ee.read more

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Nevin Arslan

Cholic Acid Conjugates in Modern Therapeutics: Advances in Anticancer, Antimicrobial, and Targeted Drug Delivery Applications

Cholic acid, a primary bile acid, has emerged as a versatile scaffold for novel therapeutic design due to its unique amphiphilic structure, which imparts both hydrophilic and hydrophobic characteristics. These properties not only enable cholic acid to play essential roles in lipid absorption and cellular signaling via various receptors but also allow extensive chemical modifications that can be harnessed for drug development. Recent advances in medicinal chemistry have demonstrated that cholic acid derivatives and their conjugates can be engineered to enhance drug delivery, improve anticancer efficacy, and overcome antimicrobial resistance. The hydrophobic steroid nucleus of cholic acid, combined with its hydrophilic hydroxyl and carboxyl groups, plays essential role in the production of a broad array of conjugates and hybrid molecules. For example, cholic acid has been conjugated with cytotoxic agents such as cytarabine and tamoxifen, resulting in prodrugs with superior liver-targeting capabilities and enhanced anticancer activity against diverse cell lines, including HL-60, HCT116, MCF-7, and MDA-MB-231. In addition, linkage with platinum drugs, organotin compounds, and artemisinin analogues has yielded compounds that not only exhibit potent cytotoxicity but also overcome multidrug resistance in cancer cells. Beyond oncology, the inherent properties of cholic acid have been exploited to develop effective antimicrobial therapies. Cholic acid-based hybrids have demonstrated significant activity against drug-resistant pathogens, while innovative delivery systems—such as thiomeric micelles encapsulating metallic nanoparticles—have further advanced targeted drug delivery and controlled release. Collectively, these studies underscore the promise of cholic acid as a multifaceted platform in drug design. By fine-tuning chemical linkers and conjugation strategies, researchers have developed a new generation of prodrugs and hybrid molecules that improve therapeutic efficacy while minimizing adverse effects. This review synthesizes current findings on the structure–activity relationships of cholic acid derivatives, addresses challenges in their synthesis and clinical translation, and outlines promising future directions in the field of cholic acid-based therapeutics.read more

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Muhammad Hassan Butt, Kanwal Rehman, Shagufta Kamal, Amjad Hussain and Muhammad Sajid Hamid Akash

Boosting the Efficiency of Organic Solar Cells by Tuning the Optoelectronic

To explore the photovoltaic and optoelectronic properties, a series of distinct para-substituted triphenylamine-based five-donor molecules (FBA1-FBA5) has been designed. The results show that the designed chromophores exhibit excellent effectiveness, with the highest red shift in the absorption spectrum, which entails appropriate photophysical attributes, high solubility, and a lower HOMO-LUMO energy gap (as a consequence of ionization potential), compared to the reported reference (FBR). The results ensure that the appropriate adjustment of the HOMO levels of HTMs enables the reduction of an energy barrier at the interface of an HTL and an ETL that injects a high hole vaccination and transportation rate. On the other hand, appropriate adjustment of the LUMO level prevents an electron leak from the electron transport layer (ETL) into the HTMs. Moreover, higher dipole moment, low reorganization energy and comparable estimated open circuit voltage (VOC), make all freshly formulated molecules an efficient insight for fabrication of HTMs in perovskite and donors for organic solar cells for device working efficiencyread more

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Arifa Murtaza, Ijaz Ahmad Bhatti, Javed Iqbal and Muhammad Yaseen

Green Synthesis of Cu and TiO2 NPs using Plant Extracts: Antimicrobial and Biomedical Perspectives

The rapid advancement of nanotechnology has revolutionized the use of metal and metal oxide nanoparticles in biomedical and environmental applications. Among these, copper (Cu) and titanium dioxide (TiO₂) nanoparticles have received increasing attention due to their low cost, biocompatibility, and eco-friendly synthesis potential. While various chemical and physical synthesis routes exist, green synthesis has emerged as a sustainable and non-toxic alternative owing to its simplicity, reliability, and minimal environmental impact. This review presents a consolidated discussion of plant-mediated green synthesis of Cu and TiO₂ nanoparticles, integrating synthesis mechanisms, structural characteristics, and broad-spectrum antimicrobial performance. The paper uniquely bridges the relationship between plant phytochemicals, nanoparticle morphology, and therapeutic efficacy, revealing how plant-mediated synthesis directly influences antimicrobial, antifungal, antiviral, anticancer, and antioxidant behaviors. This review paper presents an integrative perspective, consolidating current understanding of Cu and TiO₂ nanoparticles as next-generation, multifunctional, and sustainable nanomaterials for biomedical and therapeutic applications.read more

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M. Talha Ashraf, Maham Zaheer, Maira Amjad, Iram Riaz, Syed Kamran Ali Galani, M. Ramzan and Raphael M. Obodo

Iron Oxide Nanostructures Mediated by Fagonia Indica Plant Extract: A Green Approach for the Removal of Toxic Organic Dyes Effluent from Waste Water

Organic dyes are major cause of water pollution and a great threat to living organisms, animals and humans. In this study the iron oxide nanostructures (IONS) were synthesized by using Fagonia indica medicinal plant extract for photocatalytic degradation of harmful dyes. Among various synthesis methods, green synthesis is preferred because of its ecological benefits and cost effectiveness. Several techniques like UV-Visible, FTIR, SEM, XRD and DLS were used for characterization of IONS. The maximum absorption of IONS was observed at 294nm by UV –Visible spectroscopy. FTIR revealed significant peaks especially at 845 and 548cm−1 corresponding to Fe─O stretching vibration which supports the formation of IONS catalyst. SEM micrographs confirm the angular and agglomerated nature of IONS which was further supported by amorphous pattern observed in XRD analysis. DLS and zeta potential also supported the agglomerated structure showing a particle size of 78.8 nm and a zeta potential of −16mV. Despite agglomeration, it still showed excellent catalytic efficacy because of surface hydroxyl groups and plant mediated functional groups that supress the electron hole recombination and increase reactive oxygen. The IONS showed greater catalytic activity under sunlight approximately 87.5% methylene blue (MB) was degraded within 40 mins with a rate constant of 0.0519min−1.read more

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Saba Naz, S. Sasui, A. Rizwan, K. Dileep and A. Saba