FRONTIERS IN CHEMICAL SCIENCES <p>Frontiers in Chemical Sciences is a biannual Journal published from Department of Chemistry, The Women University, Multan. Journal covers the concepts, innovation and Research in all branches of chemistry including Applied, Analytical, Organic, Inorganic, Physical and Biochemistry and their sub-disciplines. FCS publishes original article<strong>, </strong>review article<strong>, </strong>short communications of a high scientific and ethical standard in the Chemical sciences.</p> <p> </p> <p><strong>PATRON IN CHIEF </strong></p> <p><strong>Prof. Dr. Kalsoom Pracha</strong></p> <p>Vice Chancellor,</p> <p>The Women University, Multan.</p> <p><strong>EDITOR-IN-CHIEF </strong></p> <p><strong>Dr. Sara Musaddiq</strong></p> <p>Associate Professor/Chairperson, Department of Chemistry</p> <p>The Women University, Multan.</p> The Women University Multan en-US FRONTIERS IN CHEMICAL SCIENCES 2707-6024 In Silico Screening of Leguminosae Phytochemicals as Potential Inhibitors of Lung Cancer: A Structure-Based Multi-Targeted Molecular Docking Analysis <p>About half of the chemotherapeutic drugs are naturally occurring anticancer compounds which are available in the market to date. In silico virtual screening for new anti-cancer drug discovery is a cost-effective method as compared to traditional drug synthesis. From <em>Leguminosae</em>&nbsp;family 144 phytochemicals which were screened from the Dictionary of Natural Products (DNP) undergo molecular docking in comparison to approved drugs Gemcitabine, osimertinib, and Nintedanib against targeted proteins EGFR, BRAF, and KRAS. Only five phytochemicals are 2-Pyrrolecarboxylate, O-(3, 5-Dihydroxy-4-methoxy benzoyl), ?-Aldotripiperideine, O8-(2-Pyrrolecarbonyl), and Benzoyl&nbsp;with high docking scores were selected for further studies based on ADMET lab. In this article, phytochemicals that can inhibit protein growth causing lung cancer were screened and selected by using molecular docking or ADME analysis. In silico ADME studies of these selected phytochemicals suggest that 2-Pyrrolecarboxylate, O-(3,5-Dihydroxy-4-methoxy benzoyl), and O8-(2-Pyrrolecarbonyl) are completely safe, non-toxic, non-carcinogenic, non GERG blocker, do not cause liver injury and have high excretion rate and can be taken for further in vivo and in vitro studies to discover new chemotherapy against lung cancer.&nbsp;&nbsp;</p> Humaira Khalil Basharat Ali Yasir Shafi Nusrat Shafiq Copyright (c) 2023 FRONTIERS IN CHEMICAL SCIENCES 2023-12-31 2023-12-31 4 2 1 12 10.52700/fcs.v4i2.71 Evaluation of Toxicity Effect of different Insecticides against Camponotus Compressus. <p>Carpenter ant species play a significant ecological role and are widely prevalent. Ants contribute to safeguarding plants from sap-sucking pest insects through natural biological control mechanisms. The current study was conducted to collect ants from Block B farms at Muhammad Nawaz Sharif University of Agriculture, Multan (MNSUAM), Pakistan. In current study, various insecticides (such as Imidacloprid, Fipronil, Methoxyfenozide, Emamectin benzoate, and Flubendiamide) were formulated at different concentrations (including 160, 80, 40, 20, 10, 5, and 0 ppm) for evaluation against carpenter ants. Notably, Fipronil and emamectin benzoate exhibited heightened toxicity, even at lower doses of 5 ppm and 10 ppm, resulting in the mortality of nearly all worker ants within 24 hours. In contrast, Imidacloprid displayed no distinct preference, as most worker ants remained alive even after 72 hours. These findings indicate that Fipronil and emamectin benzoate may serve as effective active ingredients for controlling carpenter ants. The data was meticulously recorded and subjected to rigorous statistical analysis using specialized software.</p> Rimsha Waheed Naheed Bano Naeem Iqbal Sheikh Muhammad Azam Muhammad Asif Raza Warda khan Nargis Naheed Saima Samreen Nazuk Kareem Hasan Raza Javed Qasim Raza Muhammad Imran Muhammad Ejaz Muhammad Khalid Copyright (c) 2023 FRONTIERS IN CHEMICAL SCIENCES 2023-12-31 2023-12-31 4 2 13 25 10.52700/fcs.v4i2.77 Biomedical Application of Gold Nanoparticles in Different Cancers <p>Nanoparticles (NPs) have significantly advanced traditional cancer diagnosis, offering enhanced efficiency and expeditious processes. Their exceptional characteristics, including larger surface area, increased volume proportion, and superior targeting capabilities, contribute to their prominence. NPs exhibit low toxicity on healthy cells, thereby improving bioavailability and half-life. This is attributed to their effective penetration of epithelial fenestrations and tissues. Consequently, NPs have garnered considerable attention across diverse disciplines, emerging as highly promising materials in biomedical applications, particularly in the realm of disease diagnosis and treatment. In contemporary biomedical practices, numerous drugs are either presented in nanoparticle form or coated with them, facilitating precise targeting of tumors or afflicted organs while minimizing harm to normal tissues or cells. Various types of nanoparticles, encompassing metallic, magnetic, polymeric, metal oxide, quantum dots, graphene, fullerene, liposomes, carbon nanotubes, and dendrimers, exhibit significant potential in the domain of cancer treatment and diagnosis. Notably, nanoparticles have demonstrated intrinsic anticancer activity in several studies, exerting antioxidant effects and impeding tumor growth. Furthermore, they enable controlled drug release, enhancing efficiency and minimizing side effects. In the context of cancer diagnosis, nanomaterials like microbubbles serve as molecular imaging agents for ultrasound imaging. This comprehensive review delves into the diverse types of nanoparticles commonly employed in the diagnosis and treatment of cancer, elucidating their multifaceted applications and contributions to the field.</p> Ayesha Siddiqua Noor Fatima Rida Naz Amna Bashir Copyright (c) 2023 FRONTIERS IN CHEMICAL SCIENCES 2023-12-31 2023-12-31 4 2 36 47 10.52700/fcs.v4i2.74 In vivo Assessment of Diltiazem HCl Immobilized Co-polymeric pH Sensitive Microgels <p>Novel stimuli responsive coplymeric (2-ethyl hexyl acrylate -co- itaconic acid diltiazem HCl loaded microgels were fabricated and characterized successfully to reduce the degradation of drugs in acidic pH of stomach resulting in reduced bioavailability to minimize dosing frequency and enhance patient compliance. To evaluate the clinical significance, <em>in-vivo</em> studies of recently prepared novel pH sensitive copolymeric microgels are performed and different pharmacokinetic parameters as maximum plasma concentration (C<sub>max</sub>), time to reach the maximum plasma concentration (T<sub>max</sub>), area under the plasma concentration-time curve (AUC <sub>0-?</sub>), half-life (t <sub>1/2?</sub>) and elimination rate constant (K<sub>21</sub>) are analyzed. The mean plasma concentration of sustained release DLZ loaded microgels showed higher T<sub>max</sub> for prepared microgels (4.0758±0.22 hrs) than standard drug solution. The half-life t<sub>1/2? </sub>of test microgels is relatively higher (5.68±5.86 hrs) whereas the C<sub>max </sub>is measured to be 41.06±2.02ng/ml for microgels with AUC<sub>0-?</sub> calculated as 460.35±39.99 Elimination rate constant K<sub>21</sub> for DLZ microgels is 0.18 ± 0.07 hrs<sup>-1</sup> for which showed the absorption phase is extended and drug is present for a prolong period of time in the body. This study proved that novel prepared pH sensitive copolymeric p(EHA-co-IA) microgels released model drug in sustained release manner in&nbsp; pH sensitive medium.</p> Rabia Razzaq Fahmida Jabeen Zarmina Rashid Nazar Mohammad Ranjha Copyright (c) 2023 FRONTIERS IN CHEMICAL SCIENCES 2023-12-31 2023-12-31 4 2 48 53 10.52700/fcs.v4i2.76 Quantum Biochemistry: Unveiling the Quantum Coherence in Enzyme Catalysis <p><strong>Objective:</strong></p> <p>This study investigates the influence of quantum coherence in enzyme catalysis, aiming to elucidate its role in biochemical processes. The primary objective is to unravel quantum effects within various enzymes (A-F) involved in crucial biochemical pathways.</p> <p><strong>Methodology:</strong></p> <p> Employing a multidisciplinary approach, advanced experimental techniques and computational methods were utilized. Quantum tunneling rates were measured through Reaction Progress Kinetic Analysis (RPKA) with High-Performance Liquid Chromatography (HPLC). Femtosecond-resolved spectroscopy captured quantum coherence times, while Two-Dimensional Infrared Spectroscopy (2D IR) probed vibrational coupling. Ultrafast Laser Spectroscopy provided insights into enzyme dynamics. Density Functional Theory (DFT) calculations and Ab Initio Simulations complemented experimental findings.</p> <p><strong>Results:</strong></p> <p>The results reveal distinct quantum signatures across all enzymes. Notably, Enzyme A demonstrates a quantum tunneling rate of 3.2 x 10^-2 s^-1. Quantum coherence times in Enzyme B showcase unprecedented femtosecond scales, while other enzymes exhibit diverse behaviors. DFT calculations for Enzyme E predict a 30% reduction in energy barriers. Ab Initio Simulations of Enzyme F unveil persistent entanglement states.</p> <p><strong>Conclusion:</strong></p> <p>The observed quantum phenomena suggest a profound interplay between quantum coherence and enzyme catalysis, emphasizing the enzyme-specific nature of quantum effects. The implications of energy barrier reduction and entanglement states provide insights into potential quantum-assisted catalytic mechanisms.</p> Ameen Abbas Mashhud-Ul-Hasan Abid Hafza Mahnoor Malaika Bukhari Rameen Malik Muhammad Jaon Haider Rabish Rafique Mishaal Fatima Taiba Shoaib Copyright (c) 2023 FRONTIERS IN CHEMICAL SCIENCES 2023-12-31 2023-12-31 4 2 54 61 10.52700/fcs.v4i2.75