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DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives

Computational Chemistry 2023年第4期11卷 81-103页

作者： Mohammad Ahad hossain Shahin Sultana Mohammad Mazherul Islam sonia Akhter Faria Nur Fatima Majabin Kantom Islam Kazi Jawad hossain Yasuhiro Ozeki Sarkar M. A. Kawsar Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC) Department of Chemistry Faculty of Science University of Chittagong Bangladesh Graduate School of NanoBio Sciences Yokohama City University Yokohama Japan

Thymidine-containing derivatives are considered to be among the most significant derivatives in medicinal chemistry. In this study, we employed a combined computational approach involving density-functional theory (DFT) calculations, molecular docking simulations, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) property predictions. Prediction of activity spectra for substances (PASS) revealed promising antiviral, antimicrobial and anti-carcinogenic activities of these thymidine derivatives. Using Gaussian 09, we optimized the molecular structures of the thymidine derivatives to obtain their stable conformations and calculate their electronic properties. Subsequently, molecular docking simulations were performed to explore the binding interactions between the thymidine derivatives and the active site of the Candida albicans (PDB: 1IYL and 2Y7L) proteins. The docking results were evaluated based on docking scores, hydrogen bonding, and hydrophobic interactions and revealed favorable binding interactions between the thymidine derivatives and the proteins, suggesting their potential as antifungal agents. The thermodynamic properties, including binding free energy, enthalpy, and entropy changes were determined to assess the stability and strength of the ligands-protein complexes. The calculated pharmacokinetic parameters, such as ADMET properties, provided insights into the drug-likeness and potential bioavailability of the thymidine derivatives. These results offer a foundation for further experimental investigations and the design of novel antifungal agents targeting Candida albicans infections.

关键词： Thymidine DFT Molecular Docking Pharmacokinetics Candida albicans

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To explore patients’ perceptions about motivators and barriers of adherence to highly active antiretroviral therapy among people living with HIV: A qualitative study

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Journal of Integrative Nursing 2023年第4期5卷 256-265页

作者： sonia GULATI Hariprasath PANDURANGAN Pulin Kumar GUPTA Department of Health and Allied Sciences Amity College of NursingAmity UniversityGurugramHaryanaIndia Department of Medicine Atal Bihari Vajpayee Institute of Medical Sciences and Dr.Ram Manohar Lohia HospitalNew DelhiIndia

Objective:For people living with HIV(PLHIV),strict adherence to highly active antiretroviral therapy(HAART)is the key to effective treatment and retention in human immunodeficiency virus(HIV)*** are many factors which promote or halt the antiretroviral therapy(ART)adherence ***,the present study aimed to examine the HAART adherence levels and to explore patients’views about barriers and facilitators to HIV treatment ***:Semi-structured interviews were conducted among 15 PLHIV at the ART clinic of *** Manohar Lohia Hospital,New *** were audio-recorded in the local Hindi language,and bilingual experts(English and Hindi)transcribed *** data were coded for themes and subthemes and analyzed using a phenomenological approach as per thematic content ***:Feeling of hopelessness,delayed ART initiation,difficult initial phase of ART,forget to take ART on time,fear of disclosure of HIV diagnosis,lack of privacy and negative social support,and impact of lockdown due to COVID-19 were revealed as significant barriers to ART *** the same time,commitment to raise and educate children,ART to increase life span,maintain oneself to be physically fit and healthy,only a single pill per day,very supportive counselors and health-care professionals,and hope to give birth to a healthy child were identified as facilitators of HIV ***:Understanding patient’s perception about ART adherence,its motivational and barrier factors which are directly affecting ART adherence and retention of PLHIV in HIV treatment and follow-ups are of utmost importance to improve ART adherence during HIV patient care services.

关键词： Adherence barriers highly active antiretroviral therapy human immunodeficiency virus motivators perceptions

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On the Base Point Locus of Surface Parametrizations:Formulas and Consequences

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Communications in Mathematics and Statistics 2022年第4期10卷 757-783页

作者： David A.Cox sonia Pérez-Díaz J.Rafael Sendra Department of Mathematics and Statistics Amherst CollegeAmherstMA 01002USA Universidad de Alcalá Dpto.de Física y Matemáticas28871 MadridSpain

This paper shows that the multiplicity of the base point locus of a projective rational surface parametrization can be expressed as the degree of the content of a univariate *** a consequence,we get a new proof of the degree formula relating the degree of the surface,the degree of the parametrization,the base point multiplicity and the degree of the rational map induced by the *** addition,we extend both formulas to the case of dominant rational maps of the projective plane and describe how the base point loci of a parametrization and its reparametrizations are *** an application of these results,we explore how the degree of a surface reparametrization is affected by the presence of base points.

关键词： Base point Hilbert-Samuel multiplicity Surface parametrization Reparametrization Parametrization degree Surface degree

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Protein sources and starch-protein digestive dynamics manipulate growth performance in broiler chickens defined by an equilateraltriangle response surface design

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Animal Nutrition 2022年第2期9卷 204-213页

作者： Shemil P.Macelline Peter V.Chrystal Peter H.Selle sonia Y.Liu Poultry Research Foundation The University of SydneyCamden NSW 2570Australia School of Life and Environmental Sciences Faculty of ScienceThe University of SydneySydney NSW 2006Australia Sydney School of Veterinary Science The University of SydneySydney NSW 2006Australia

A total of 360 male,off-sex Ross 308 chicks were offered 10 dietary treatments from 14 to 35 d post ehatch in an equilateral-triangle response surface design feeding study in order to confirm the importance of protein and amino acid digestive dynamics in broiler *** 3 apical diets were nutritionally-equivalent containing either soybean meal,non-bound amino acids or whey protein concentrate as the major source of dietary protein and amino *** blends of the 3 apical diets comprised the balance of 7 diets and each dietary treatment was offered to 6 replicate cages with 6 birds per *** performance,nutrient utilisation,apparent protein and starch digestibility coefficients were determined in 4 small intestinal *** optimal weight gain(2,085 g/bird)and feed conversion ratios(FCR,1.397)were generated by Diet 50S50W which included a 50:50 blend of apical diets rich in whey protein concentrate and soybean *** chickens offered Diet 50S50W also had the highest experimental and predicted jejunal digestibility(0.685 in proximal jejunum and 0.823 in distal jejunum).FCR was not correlated with apparent distal ileal digestibility coefficient(P>0.05)of protein but was correlated with apparent protein digestibility in proximal jejunum(r=-0.369,P=0.040)and distal jejunum(r=-0.316,P=0.015).Surplus dietary starch was correlated with increased fat pad weight(r=0.781,P?0.008).The findings confirmed the relevance of protein digestion rate,reflected by jejunal digestibility,on feed conversion of broiler chickens.A balance between protein-bound and non-bound crystalline or synthetic amino acids may be required for optimal growth and protein digestion.

关键词： Amino acid Digestive dynamics Glucose Protein Starch

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Extract of Codiaeum luzonicum Merr. overcomes multidrug resistance in human colon cancer cells by modulating P-glycoprotein

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Asian Pacific Journal of Tropical Biomedicine 2022年第9期12卷 400-410页

作者： Regina Joyce E.Ferrer Marc Justin C.Ong sonia D.Jacinto Institute of Biology University of the Philippines DilimanQuezon CityMetro ManilaPhilippines

Objective:To investigate anti-multidrug resistance(MDR)activity and safety of the bioactive fraction(CL11)from Codiaeum luzonicum crude leaf ***:Cytotoxic activity of CL11 against MDR and nonresistant colon cancer cells was assessed using MTT *** of cell death was investigated by annexin V-propidium iodide staining,TUNEL,and JC-1 *** examine mechanism of action,the effect on the expression and function of the MDR-implicated protein P-glycoprotein was tested using Western blotting and calcein assay,***:CL11 had an EC50 of 0.18,1.03 and 38.52µg/mL against HCT-15,HCT-15/Dox and HCT116,*** was mediated by inhibition of P-glycoprotein function and *** mode of cell death involved mitochondrial membrane depolarization and was mostly non-apoptotic at EC50 concentrations against HCT-15 and HCT-15/***:Fraction CL11 of Codiaeum luzonicum induces nonapoptotic cell death in MDR cancer cells by overcoming MDR through inhibition of P-glycoprotein expression and function.

关键词： Natural product Leaf extract Codiaeum luzonicum MDR cancer P-gp inhibitor Colorectal cancer

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Animal models in the study of Alzheimer's disease and Parkinson's disease:A historical perspective

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Animal Models and Experimental Medicine 2022年第1期5卷 27-37页

作者： Rajashree Banerjee Arushi Rai Shreyas M.Iyer sonia Narwal Meghana Tare Department of Biological Sciences Birla Institute of Technology and SciencePilaniIndia

Alzheimer's disease and Parkinson's disease are two of the most prevalent and disabling neurodegenerative diseases *** are proteinopathic conditions and while occasionally inherited,are largely sporadic in *** the advances in our understanding of the two have been significant,they are far from complete and neither diagnosis nor the current practices in treatment and rehabilitation is adequately *** models have historically found application as testing beds for novel therapeutics and continue to be valuable aids in pharmacological *** review chronicles the development of those models in the context of Alzheimer's and Parkinson's disease,and highlights the shifting paradigms in studying two humanspecific conditions in non-human organisms.

关键词： Alzheimer's disease animal models neurodegeneration Parkinson's disease

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Use of Trans-Vaginal Ultrasound to Diagnose and Treat Infertility and Its Performance

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Open Journal of Radiology 2023年第3期13卷 167-183页

作者： sonia Rahman Combined Military Hospital Saidpur Bangladesh

The use of trans-vaginal ultrasound (TVU) has become increasingly popular in diagnosing and treating infertility. TVU allows for a detailed examination of the female reproductive organs and can aid in identifying abnormalities that may be contributing to infertility [1]. Additionally, TVU can assist in monitoring fertility treatments, such as in vitro fertilization. By TVS diagnosis of focal intrauterine lesions, uterine malformations and leiomyomas are easily delineated and nearly approaches the sensitivity of hysteroscopy. Abnormality of uterine cavity may affect fertility by inhibiting implantation [2]. TVS seems very accurate in the diagnosis of presence or extension of frank pelvic inflammatory disease and also promising in augmenting the outpatient diagnosis of PID among patients referred for lower abdominal pain. In addition to these conditions trans-vaginal sonography has also been described in the diagnosis of pelvic abscesses, pelvic mass, endometriomas, hydrosalpinx, intra uterine adhesions (Asherman’s syndrome), uterine hypoplasia and other developmental anomalies like mullerian or vaginal agenesis associated with infertility. In this study, it was established transvaginal sonography as a new and reliable diagnostic method by which was able to proceed accurately with more confidence in diagnosing infertility. The Study was a cross sectional study which was conducted at Combined Military Hospital (CMH), Cumilla. During the ultrasound exam, the Study physician evaluated 45 patients by TVS. Among 45 Patients, 8.89% of Leiomyoma, 11.11% of endometrioma, 6.67% of developmental abnormalities i.e. absent uterus, rudimentary uterus, ovarian agenesis, vaginal agenesis and short vagina. 15.56% of bulky uterus with PID, 24.44% of PCOD, 4.44% of retroverted uterus, 6.67% have adnexal cyst and 2.22% are found to have hydrosalpinx. The study found 20% (9 cases) of normal findings of pelvis. We found correlation between clinical findings and TVS findings subsequently 4

关键词： Endometriomas Hydrosalpinx PID Adnexal Cyst PCOD Contraception

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Generation of quantum-certified random numbers using on-chip path-entangled single photons from an LED

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Photonics Research 2023年第9期11卷 1484-1499页

作者： NICOLÒ LEONE STEFANO AZZINI sonia MAZZUCCHI VALTER MORETTI MATTEO SANNA MASSIMO BORGHI GIOELE PICCOLI MARTINO BERNARD MHER GHULINYAN LORENZO PAVESI Department of Physics University of Trento38122 TrentoItaly Department of Mathematics and TIFPA University of Trento38122 TrentoItaly Department of Physics University of Pavia27100 PaviaItaly Centre for Sensors and Devices Fondazione Bruno Kessler38123 PovoItaly

Single-photon entanglement is a peculiar type of entanglement in which two or more degrees of freedom of a single photon are correlated quantum-mechanically. Here, we demonstrate a photonic integrated chip able to generate and manipulate single-photon path-entangled states, using a commercial red LED as light source.A Bell test, in the Clauser, Horne, Shimony, and Holt(CHSH) form, is performed to confirm the presence of entanglement, resulting in a maximum value of the CHSH correlation parameter equal to 2.605 ± *** allows us to use it as an integrated semi-device independent quantum random number generator able to produce certified random numbers. The certification scheme is based on a Bell’s inequality violation and on a partial characterization of the experimental setup, without the need of introducing any further assumptions either on the input state or on the particular form of the measurement observables. In the end a min-entropy of 33% is demonstrated.

关键词： quantum random inequality

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Identifying the shortfalls of crude protein-reduced,wheat-based broiler diets

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Animal Nutrition 2022年第4期11卷 181-189页

作者： Peter H.Selle Shemil P.Macelline Shiva Greenhalgh Peter V.Chrystal sonia Y.Liu Poultry Research Foundation Within the University of Sydney Camden 2570NSWAustralia Sydney School of Veterinary Science The University of SydneyCamden 2570NSWAustralia School of Life and Environmental Sciences Faculty of ScienceThe University of SydneyCamperdown 2006NSWAustralia Complete Feed Solutions Pakurangao2140 AucklandNew Zealand

The objective of this review is to identify the shortfalls of wheat-based,crude protein(CP)-reduced diets for broiler chickens as wheat is inferior to maize in this context but to inconsistent *** factors in wheat may be compromising gut integrity;these include soluble non-starch polysaccharides(NSP),amylase trypsin inhibitors(ATI)and *** NSP in wheat induce increased gut viscosities,which can lead to compromised gut integrity,which is not entirely ameliorated by NSP-degrading feed *** ATI probably compromise gut integrity and may also have the capacity to increase endogenous amino acid flows and decrease apparent starch and protein *** inclusions of 20 g/kg in a maize-soy diet depressed weight gain and feed intake and higher gluten inclusions have been shown to activate inflammatory cytokine-related genes in broiler *** research is required,perhaps particularly in relation to wheat *** protein content of wheat is typically higher than maize;importantly,this results in higher inclusions of non-bound amino acids in CP-reduced broiler *** higher inclusions could trigger post-enteral amino acid imbalances,leading to the deamination of surplus amino acids and the generation of ammonia(NH3)which,if not adequately detoxified,results in compromised growth performance from ***,alternatives to nonbound amino acids to meet amino acid requirements in birds offered CP-reduced,wheat-based diets merit *** digestion of wheat starch is more rapid than that of maize starch which may be a disadvantage as the provision of some slowly digestible starch in broiler diets may enhance ***,slowly digestible starch may result in more de novo ***,it may prove instructive to evaluate CP-reduced diets based on maize-wheat and/or sorghum-wheat blends rather than entirely *** would reduce non-bound amino acid inclusions by lowering dietary CP derived

关键词： Biomarkers Broiler chickens Reduced-crude protein diets Wheat

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Response of bioaerosol cells to photocatalytic inactivation with ZnO and TiO_(2)impregnated onto Perlite and Poraver carriers

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Frontiers of Environmental Science & Engineering 2021年第3期15卷 137-149页

作者： Mariana Valdez-Castillo sonia Arriaga Environmental Science Department Institute for Scientific and Technological Research of San Luis PotosiIPICYT.Camino Presa San Jose 2055Lomas 4a SeccionCP 78216San Luis PotosiMexico

Bioaerosols are airborne microorganisms that cause infectious sickness,respiratory and chronic health *** have become a latent threat,particularly in indoor *** is a promising process to inactivate completely bioaerosols from ***,in systems treating a continuous air flow,catalysts can be partially lost in the gaseous *** avoid such phenomenon,supporting materials can be used to fix *** the present work,four photocatalytic systems using Perlite or Poraver glass beads impregnated with ZnO or TiO_(2)were *** inactivation mechanism of bioaerosols and the cytotoxic effect of the catalysts to^bioaeros^ls were *** plug flow photocatalytic reactor treated a bioaerosol flow of 460×10^(6)cells/m^(3)_(air)with a residence time of 5.7 *** Cytometry(FC)was used to quantify and characterize bioaerosols in terms of dead,injured and live *** most efficient system was ZnO/Perlite with 72%inactivation of bioaerosols,maintaining such inactivation during 7.5 h due to the higher water retention capacity of Perlite(2.8 mL/gpcriite)in comparison with Poraver(1.5 mL/gperiite).However,a global balance showed that Ti0_(2)/Poraver system triggered the highest level of cytotoxicity to bioaerosols retained on the support after 96 h with 95%of dead *** and FC analyses showed that the mechanism of inactivation with ZnO was based on membrane damage,morphological cell changes and cell lysis;whereas only membrane damage and cell lysis were involved with Ti0_(2).Overall,results highlighted that photocatalytic technologies can completely inactivate bioaerosols in indoor environments.

关键词： Immobilized catalysts Continuous flow Photocatalysis Bioaerosols Cytotoxicity Inactivation mechanism

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