http://localhost:80/xmlui/handle/123456789/12738 2026-04-23T18:56:43Z http://localhost:80/xmlui/handle/123456789/13329 Title: In-silico pharmacophoric and molecular docking-based drug discovery against the Main Protease (Mpro) of SARS-CoV-2, a causative agent COVID-19 Authors: Haider, Zeshan; Muneeb Subhani, Muhammad; Ansar Farooq, Muhammad; Ishaq, Maryum; Khalid, Maryam; Numan Akram, Muhammad; Sohail Ahmad Khan, Rao; Khan Niazi, Adnan Abstract: COVID-19 (Coronavirus Disease 2019) caused by a novel ‘SARS-CoV-2’ virus resulted in public health emergencies across the world. An effective vaccine to cure this virus is not yet available, thus requires concerted efforts at various scales. In this study, we employed Computer-Aided Drug Design (CADD) based approach to identify the drug-like compounds - inhibiting the replication of the main protease (Mpro) of SARS-CoV-2. Our database search using an online tool “ZINC pharmer” retrieved ~1500 compounds based on pharmacophore features. Lipinski’s rule was applied to further evaluate the drug-like compounds, followed by molecular docking-based screening, and the selection of screening ligand complex with Mpro based on S-score (higher than reference inhibitor) and root-mean-square deviation (RMSD) value (less than reference inhibitor) using AutoDock 4.2. Resultantly, ~200 compounds were identified having strong interaction with Mpro of SARS-CoV-2. After evaluating their binding energy using the AutoDock 4.2 software, three compounds (ZINC20291569, ZINC90403206, ZINC95480156) were identified that showed highest binding energy with Mpro of SARS-CoV-2 and strong inhibition effect than the N3 (reference inhibitor). A good binding energy, drug likeness and effective pharmacokinetic parameters suggest that these candidates have greater potential to stop the replication of SARS-CoV-2, hence might lead to the cure of COVID-19. 2020-11-30T00:00:00Z http://localhost:80/xmlui/handle/123456789/13270 Title: The preparation of TiO2 nanoparticles through hydrothermal phase transformation and its activity in water chemistry Authors: Azmat, Rafia; Altaf, Iqbal; Asma, Asma Abstract: The current article presents a simple new route of cost-effective and straight forward synthesis of the anatase structure of Titanium dioxide (TiO2) nanoparticles (NPs). The solvent Hydrothermal Phase Transformed (HPT) method adopted for the conversion of bulk precursor of TiO2 powder at Nano scale to get contaminated free photoactive TiO2 NPs. The morphology, crystal phase and surface area characterization of NPs completed through scanning electron microscopy (SEM). The composition of elements in NPs determined through Energy Dispersive X-Ray Spectroscopy (EDS or EDX). The Fourier-transform infrared spectroscopy (FTIR) employed for molecular components and structures. Synthesized NPs showed 3D hexagonal pure anatase phase with size of 68 to 97 nm. The toxicity of TiO2 NPs discovered on the water chemistry using two microbes like Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli.) and Acridine Orange (AO) by the dose-dependent manner followed by higher antimicrobial activities and degradation properties at shallow concentration in water respectively. The higher antimicrobial activities of 3D crystal structure related to its highest photo catalytic properties leading to membrane damage of microbes and mineralization of the dye. The recycled photo catalyst TiO2 after 4 cycles retained the degradation efficiency of 75% against AO, subsequently concluded that the method of preparation was effective. 2020-11-29T00:00:00Z http://localhost:80/xmlui/handle/123456789/13268 Title: Green synthesis of hesperidin coated silver nanoparticles for colorimetric detection of gentamicin sulfate in real samples Authors: Yasmeen, Saira; Imran, Muhammad; Raza Shah, Muhammad; Rasheed, Munawwer Abstract: Gentamicin sulfate (GEN), a well-known broad-spectrum antibiotic is mostly administered through intramuscular injections and entirely excreted in un-metabolized form through urination from patient’s body. Quantitative detection of GEN by direct UV absorption is usually challenging due to lack of chromophores and fluorophores in structure. The current study described the hesperidin coated silver nanoparticles (HSPAgNPs) based novel colorimetric quantitative assay for GEN. HSPAgNPs, based colorimetric detection involved a transition from characteristic yellow colour to blackish brown upon addition of GEN, accompanied by a significant quenching in localized surface plasmon resonance (LSPR) band at max 398 nm. Moreover, the synthesized HSPAgNPs were employed to rapid and quantitative detection of GEN in concentration range of 5 to 100 µM. Limit of detection (LOD) and limit of quantification (LOQ) was calculated by standard deviation of the ordinate intercept and slope of the regression line and estimated to be 6.89 µM and 20.88 µM respectively, with a linear correlation factor R2 equal to 0.9990 which strictly followed Beer’s law. Furthermore, the utility and ffectiveness of HSPAgNPs was also explored for selective recognition of GEN in tap water, serum, human blood plasma and urine 2020-11-27T00:00:00Z http://localhost:80/xmlui/handle/123456789/13266 Title: Volatile constituents and in vitro activity of Syzygium aromaticum flower buds (clove) against human cancer cell lines Authors: Sara, Sara; Begum, Sabira; Nawazish Ali, Syed; Dar Farooq, Ahsana; Faheema Siddiqui; S Siddiqui, Bina; Ayub, Anjum; Fatima, Mashhad Abstract: The methanolic extract (SA-EXT) of Syzygium aromaticum flower buds and its fractions tested against three human cancer cell lines viz uterine cervix (HeLa), breast (MCF-7) and lung NCI (H-460) using sulforhodamine-B assay. The ethyl acetate soluble sub fraction (SA-EAS) was active only against HeLa cells with GI50value of 36± 3.4µg/mL. The most active sub-fraction (SA-PES-Fr-2) showed growth inhibition (GI50: 36, 50 and 68µg/ml against MCF-7, HeLa and NCI-H-460 cancer cell lines, respectively) with cytotoxic effect LC50= 88 ± 3.4 µg/mL against HeLa and LC50=86 ± 2.8 µg/mL against MCF-7. The most active sub-fraction (SA-PES-Fr-2) analyzed by GC and GC-MS techniques revealed that eugenol was most abundant (85.34%) along with minor constituents. Thus it can be concluded that growth inhibitory and cytotoxic effect residing in Syzygium aromaticum flower buds (clove) is more likely due to eugenol. 2020-11-26T00:00:00Z