The coronavirus disease (COVID-19) pandemic, caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has had a profound impact on global health and socio-economic conditions. To date, various vaccines have been administered worldwide in an effort to curb the spread of the virus. Despite vaccination efforts, there have been complications. Existing antiviral drugs have shown limited effectiveness, prompting the use of computational methods to understand the dynamics of the virus and develop suitable treatments. The current study focuses on using biocompatible para-sulfonato-calix[4]arenes to dock against two key proteins of SARS-CoV-2, namely ribonucleic acid (RNA)-dependent RNA polymerase, and helicase. Docking results indicate a strong binding affinity of these compounds to the target proteins, with higher scores compared to commonly used medications. Molecular dynamics (MD) simulation validates the docking results, showing stable protein-ligand complexes over time. The compounds are also screened for absorption, distribution, metabolism, and excretion properties and toxicity, suggesting their potential as lead candidates for inhibiting the virus’s key proteins. However, further in vivo and in vitro studies are recommended to confirm these findings. COVID19 COVID 19 (COVID-19 pandemic SARSCoV2, SARSCoV2 SARSCoV SARS CoV , (SARS-CoV-2) socioeconomic socio economic conditions date efforts complications effectiveness treatments parasulfonatocalix4arenes parasulfonatocalixarenes para sulfonato calix 4 arenes 2, SARS-CoV-2 RNAdependent dependent polymerase helicase medications MD (MD proteinligand protein ligand time absorption distribution metabolism toxicity viruss s However findings COVID1 1 (COVID-1 (SARS-CoV-2 parasulfonatocalix SARS-CoV- (COVID- (SARS-CoV- SARS-CoV (COVID (SARS-CoV

The alpha-glucosidase enzyme of Candida albicans plays a vital role in the pathogenesis of candidiasis, a serious fatal disease in immune-compromised patients. The unavailability of the three-dimensional crystallographic structure of this enzyme creates a hindrance in developing novel and potent inhibitors. Here, an attempt has been made to design a stable three-dimensional conformer of alpha-glucosidase through in silico analysis which may be helpful for the designing of effective drugs. For this purpose, the oligo-1-6-glucosidase enzyme is used as a template for homology modeling of the alpha-glucosidase structure by Molecular Operating Environment 2011-12 software. The generated model was validated through ERRAT and Ramachandran tools, whereas its stability was studied through the molecular dynamics simulation technique. The obtained results indicate that model of alpha-glucosidase has stable secondary and tertiary arrangements. This finding may spur new directions for the rational designing and development of new antifungal inhibitors. Nevertheless, additional experimental investigations and validation are needed to confirm the in silico results of this study. alphaglucosidase alpha glucosidase candidiasis immunecompromised immune compromised patients threedimensional three dimensional inhibitors Here drugs purpose oligo16glucosidase oligoglucosidase oligo 1 6 201112 2011 12 2011-1 software tools technique arrangements Nevertheless study 20111 201 2011- 20 2

Resumen Introducción: Los pueblos indígenas de zonas montañosas lejanas sin facilidades básicas dependen principalmente de las plantas medicinales para afrontar problemas de salud de tipo veterinario. Objetivo: Explorar el conocimiento tradicional en las prácticas etnoveterinarias en el valle de Kaghan, distrito de Mansehra, Himalaya occidental-Pakistán. Métodos: Se recopilaron datos etnoveterinarios mediante una entrevista semiestructurada entre febrero y octubre de 2014 en nueve aldeas del valle de Kaghan, con la participación de 80 habitantes locales, incluidos curanderos tradicionales. Resultados: Se documentó un total de 41 taxones de plantas medicinales etnoveterinarias para el tratamiento de enfermedades del ganado. Se registró un alto porcentaje de plantas herbáceas (27 especies, 65.8 %). La mayoría de las especies utilizadas han sido para tratar enfermedades gastrointestinales (12 taxones), y mejora de la salud (7 taxones). Para el tratamiento de enfermedades del ganado, lo más usual fue utilizar la planta entera (9 especies), seguida de las hojas (7 especies), con preparación en pasta (18 especies) y en polvo (10 especies). Las especies registradas con más uso fueron: Arisaema costatum (0.82), Primula denticulata (0.76) y Berberis lyceum y Dryopteris ramosa con la misma alta frecuencia relativa (0.37 cada una). Las especies Skimmia laureola, Thymus linearis y Phytolacca latbenia se reportaron entre los taxones con mayor nivel de fidelidad porcentual. Conclusión: La flora utilizada en los remedios tradicionales del valle de Kaghan fue mayoritariamente endémica. Se propone para trabajos futuros mayor investigación química, y mayor utilización y conservación en las especies de plantas reportadas por los indígenas.

Abstract Introduction: Indigenous people in a far-flung mountainous area without basic facilities, mainly rely on medicinal plants to cope with various veterinary health problems. Objective: The present study was carried out to explore the traditional knowledge of ethnoveterinary practices in Kaghan Valley, district Mansehra, Western Himalayas-Pakistan. Method: Ethnoveterinary data were collected between February to October 2014 from nine villages of the Kaghan Valley by involving 80 local people include traditional healers using a semi-structured interview. Results: A sum of 41 plant taxa of ethnoveterinary medicinal plants was documented for treating livestock ailments. Out of which, herbaceous plants were recorded with high percentage (27 species, 65.8 %). Most of the species were used to treat gastrointestinal diseases (12 taxa), followed by health improvement (7 taxa). The widely used part of plants for livestock aliments was the whole plant (9 species) followed by leaves (7 species), and preparation were paste (18 species) followed by powder with 10 species. The highest used values were recorded for Arisaema costatum (0.82), Primula denticulata (0.76), and high relative frequency citations for Berberis lyceum and Dryopteris ramosa with 0.37 each. Among the plant species Skimmia laureola, Thymus linearis and Phytolacca latbenia were among the taxa with cent fidelity level. Conclusion: The flora used in traditional remedies of the valley was found mostly endemic due to excessive utilization. Thus, further chemical investigation, better utilization and conservation of indigenous use of the reported species should be considered for future work.

ABSTRACT Lanthanide-doped gadolinium nanomaterials have attracted considerable attention due to their promising applications in biological imaging. Sodium gadolinium fluoride (β-NaGdF4) nanomaterials act as perfect host for doping of luminescent lanthanide ions. Due to heavy nature of gadolinium, it can strongly absorb X-ray radiations. Therefore, Gd-based nanomaterials are applied as contrast agents for X-ray tomography (CT). Presence of seven unpaired electrons in Gd+3 ion, its large magnetic moment and long electronic relaxation time makes it an ideal candidate to enhance water proton relaxation rates. These characteristics make Gd-based nanomaterial useful for their potential application as MRI contrast agents. In this work, sodium gadolinium fluoride is doped with ytterbium and erbium to produce β-NaGdF4:Yb/Er as core nanocrystals. They are subsequently coated with sodium gadolinium fluoride doped with neodymium (β-NaGdF4:Nd) to produce β-NaGdF4:Yb/Er@β-NaGdF4:Nd core-shell nanocrystals. Powder X‐ray diffraction (XRD) results indicated that β-NaGdF4 (host), β-NaGdF4:Yb/Er (core) and β-NaGdF4:Yb/Er@β-NaGdF4:Nd (core-shell) nanocrystals all exist in hexagonal crystalline phase. While Dynamic Light Scattering (DLS) results indicated that the particle size of the synthesized nanocrystals was in range of 12 to 27 nm. FTIR results confirmed that the synthesized nanocrystals were stabilized by oleic acid. Nanocrystals reported in this work are expected to be useful trimodal contrast agents for photoluminescence, X-ray tomography and Magnetic Resonance Imaging (MRI).

ABSTRACT American bollworm (ABW), Helicoverpa armigera (Hubner), is considered as a major pest of cotton, Gossypium hirsutum, all over the globe. Due to its destructive feeding nature and continuous consumption of the same chemicals, it devolved resistant against many insecticides. Therefore, a combined application of bio- and synthetic-pesticide need to evaluate against this pest. The entomopathogenic viruses like nuclear polyhedrosis virus (NPV), a member of baculoviruses, can be the potential candidates for better control against ABW. The present study was conducted to assess the comparative efficacy of NPV and Spinosad 240SC (with the concentration of 250 mL · ha-1) against ABW in the controlled environment. The ABW was treated with different concentrations of NPV and Spinosad separately and in a combination of NPV with 0.1% Spinosad. The results revealed that highest concentrations showed highest mortality (95%) followed by 95%, 92%, 84%, 82% and 78% mortality at 1 × 109, 1 × 108, 1 × 107, 1 × 106 and 1 × 105 POBs, respectively. Spinosad when mixed in diet give 100% mortality at 0.8% followed by 50.87%, 42.10%, 29.82%, 26.31% and 22.80% mortality at 0.4%, 0.2%, 0.1%, 0.5% and 0.025% respectively. The results of this study revealed that microbial control of ABW through NPV is an effective tool. The repeated use of synthetic pesticides caused the resurgence of many insect pests, and this study results would provide useful insight to build a framework for future investigations for the management of many major insect pests.

The present study aimed to evaluate the effect of bromoxynil herbicide on soil microorganisms, with the hypothesis that this herbicide caused suppression in microbial activity and biomass by exerting toxic effect on them. Nine sites of Punjab province (Pakistan) those had been exposed to bromoxynil herbicide for about last ten years designated as soil 'A' were surveyed in 2011 and samples were collected and analyzed for Microbial Biomass Carbon (MBC), Biomass Nitrogen (MBN), Biomass Phosphorus (MBP) and bacterial population. Simultaneously, soil samples from the same areas those were not exposed to herbicide designated as soil 'B' were taken. At all the sites MBC, MBN and MBP ranged from 131 to 457, 1.22 to 13.1 and 0.59 to 3.70 µg g-1 in the contaminated soils (Soil A), which was 187 to 573, 1.70 to 14.4 and 0.72 to 4.12 µg g-1 in the soils without contamination (soil B). Bacterial population ranged from 0.67 to 1.84x10(8) and 0.87 to 2.37x10(8) cfu g-1 soil in the soils A and B, respectively. Bromoxynil residues ranged from 0.09 to 0.24 mg kg-1 at all the sites in soil A. But no residues were detected in the soil B. Due to lethal effect of bromoxynil residues on the above parameters, considerable decline in these parameters was observed in the contaminated soils. Results depicted that the herbicide had left toxic effects on soil microbial parameters, thus confirmed that continuous use of this herbicide affected the quality of soil and sustainable crop production.

In the present work, S-substituted derivatives of 5-(2-nitrostyryl)-1,3,4-oxadiazole-2-thiol (4) were synthesized by successive conversions of 3-(2-nitrophenyl) acrylic acid (1) into its respective ester, hydrazide and 1,3,4-oxadiazole. Finally the target compounds were obtained by reaction of 5-(2-nitrostyryl)-1,3,4-oxadiazole-2-thiol (4) with a series of various electrophiles, (5a-I), in NN-dimethyl formamide (DMF) in the presence of sodium hydride (NaH). The structural characterization of these newly synthesized compounds was done by IR, ¹H-NMR, HR-MS and EI-MS spectral data. All these compounds were evaluated for their enzyme inhibitory potentials and found to exhibit broad range spectrum against acetylcholinesterase, butyrylcholinestrase and lipoxygenase enzymes.

Este trabalho apresenta a síntese de uma série de derivados da 2-fenetidina N-substituídos. Primeiro, a reação da 2-fenetidina (1) com cloreto de benzenossulfonila (2) conduziu à N-(2-etoxifenil)benzenossulfonamida (3) que, após tratamento com hidreto de sódio e haletos de alquila (4a-g), originou novas sulfonamidas (5a-g). Em segundo lugar, a reação da fenetidina com cloreto de benzoíla (6) e cloreto de acetila (8) conduziu, respectivamente, à N-benzoilfenetidina (7) e N-acetilfenetidina (9). A caracterização destes derivados fez-se por IV, ¹H-RMN e EM-IE. Procedeu-se à avaliação da atividade inibidora destes compostos em relação às enzimas acetilcolinesterase, butirilcolinesterase e lipoxigenase. No entanto, apenas revelaram atividade inibidora da butirilcolinesterase.

This manuscript reports the synthesis of a series of N-substituted derivatives of 2-phenitidine. First, the reaction of 2-phenitidine (1) with benzene sulfonyl chloride (2) yielded N-(2-ethoxyphenyl) benzenesulfonamide (3), which further on treatment with sodium hydride and alkyl halides (4a-g) furnished into new sulfonamides (5a-g). Second, the phenitidine reacted with benzoyl chloride (6) and acetyl chloride (8) to yield the reported N-benzoyl phenitidine (7) and N-acetyl phenitidine (9), respectively. These derivatives were characterized by infrared spectroscopy, ¹H-NMR, and EI-MS, and then screened against acetylcholinesterase, butylcholinesterase, and lipoxygenase enzyme, and were found to be potent inhibitors of butyrylcholinesterase alone.

Pakistan coal derived humic acid (HAL) salt was used to synthesize direct azo and acid dyes by coupling reaction with arylamines and its substituted derivatives (R1-R15) for dyeing industry as a reaction intermediates. A variety of color shades ranging from light to deep brown and yellowish were obtained by applying the dyes (D1-D15) to various fabrics. The dyes were noteworthy due to bio-organic in nature, excellent colorfastness to perspiration and washing. The presence of chromophoric groups in a humic acid will explore the utilization of such a natural polymer as potential candidate for the synthesis of dyes and pigments. Colorfastness tests had been studied and significant performance was observed for pure cotton, silk and wool fabrics with certain limitations. The dyed fabrics showed fair to good colorfastness to light and very good to excellent fastness to washing, perspiration, rubbing and seawater. Humic acid and its calcium salt were used to prepare anti-rust pigment using indigenous technique. The humic pigment (HAP) was successfully used for anti-rust purposes in marine paint composition and textile printing application for polyester-cotton fabric. The colorfastness features of printed fabrics were evaluated in comparison with commercially available carbon black pigment (CBP). The computational color data (CIELab) analysis for dyed and printed fabrics were exhibited a good performance of humic derivatives as UV-absorber for value added textile.