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Optimizing Sorghum Productivity Using Balanced Fertilizers on Dryland

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Phyton-International Journal of Experimental Botany 2024年第7期93卷 1403-1420页

作者： Samijan Samijan Endah nurwahyuni Sri Minarsih Agus Supriyo Sodiq Jauhari Yulis Hindarwati Meinarti norma Setiapermas Raden Heru Praptana Endah Winarni Vina Eka Aristya Research Center for Food Crops Research Organization for Agriculture and FoodNational Research and Innovation Agency(BRIN)Cibinong Science CenterJl.Raya Jakarta-Bogor Km.46Bogor16911Indonesia

Sorghum is theﬁfth most required cereal crop *** bicolor has the advantage of being adaptive to both lowland and dryland,with drought-tolerant and wide *** low nutrient availability in dryland requires additional effective fertilizers to increase sorghum *** research aimed to assess the appli-cation of organic,inorganic,and biofertilizers for sorghum productivity on *** in Central Java,Indonesia as dryland sorghum areas,from november 2022 to February *** experiment cooperates with the farmers in a split-plot design,the main plot was two varieties and subplots of four *** enhanced sorghum yield(21.38%–36.06%)with combined fertilizer was greater than the existing *** con-trol does not rely on inorganic fertilizers but also on applying *** sorghum farming economic value farming indicated that combinations of fertilizer treatments and varieties provide beneﬁts of USD 929.81–1955.81 with a revenue-cost ratio(R/C)value>*** is an essential food commodity that faces the threat of the global crisis and an unfavorable *** study indicated balanced fertilizers could provide sufﬁ-cient nutrients to the soil and increase nutrient absorption availability for sorghum growth and *** fertilization increases the uptake of n,P,and K nutrients correlates with an increase in yield of 21.38%–36.06%.

关键词： Biofertilizer dryland adaptability economic value sorghum potential yield

Woody plant taxonomic,functional,and phylogenetic diversity decrease along elevational gradients in Andean tropical montane forests:Environmental filtering and arrival of temperate taxa

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Plant Diversity 2024年第4期46卷 491-501页

作者： Guillermo Bañares-de-Dios Manuel J.Macía Gabriel Arellano Íñigo Granzow-de la Cerda Julia Vega-álvarez Itziar Arnelas Carlos I.Espinosa norma Salinas Luis Cayuela Departamento de Biología y Geología Física y Química InorgánicaUniversidad Rey Juan CarlosCalle Tulipán s/nMóstolesMadridES-28933Spain Departamento de Biología Área de BotánicaUniversidad Autónoma de MadridCalle Darwin 2MadridES-28049Spain Centro de Investigación en Biodiversidad y Cambio Global(CIBC-UAM) Universidad Autónoma de MadridCalle Darwin 2MadridES-28049Spain Ecology and Evolutionary Biology University of MichiganAnn ArborMI 48109USA Oikobit LLC ***AlbuquerqueNM87120USA Real Jardín Botánico–CSIC Plaza Murillo 2MadridES-28014Spain Departamento de Biología Animal EcologíaParasitologíaEdafología y Química AgrícolaUniversidad de SalamancaCalle Donantes de Sangre s/nSalamancaES-37007Spain Departamento de Biodiversidad Ecología y EvoluciónUniversidad Complutense de MadridCalle JoséAntonio Nováis 12Ciudad UniversitariaES-28040Spain Departamento de Ciencias Biológicas y Agropecuarias Universidad Técnica Particular de LojaA.P.11-01-608 LojaEcuador Sección Química Pontificia Universidad Católica del PerúA.P.Lima 32LimaPeru ECI School of Geography and EnvironmentUniversity of OxfordOX13QYOxfordshireUnited Kingdom Instituto de Investigación en Cambio Global(IICG-URJC) Universidad Rey Juan CarlosCalle Tulipán s/nMóstolesMadridES-28933Spain

Mountains are paramount for exploring biodiversity patterns due to the mosaic of topographies and climates encompassed over short *** research has traditionally focused on taxonomic diversity when investigating changes along elevational gradients,but other facets should be *** first time,we simultaneously assessed elevational trends in taxonomic,functional,and phylogenetic diversity of woody plants in Andean tropical montane forests and explored their underlying ecological and evolutionary *** investigation covered four transects(traversing ca.2200 m a.s.l.) encompassing 114 plots of 0.1 ha across a broad latitudinal range(ca.10°).Using Hill numbers to quantify abundance-based diversity among 37,869 individuals we observed a consistent decrease in taxonomic,functional,and phylogenetic diversity as elevation increased,although the decrease was less pronounced for higher Hill *** exception was a slight increase in phylogenetic diversity when dominant species were *** decrease in taxonomic and functional diversity might be attributed to an environmental filtering process towards highlands,where the increasingly harsher conditions exclude species and functional ***,the differences in steepness decrease between Hill orders suggest that rare species disproportionately contribute to functional *** phylogenetic diversity the shifting elevational trend between Hill orders indicates a greater than previously considered influence in central Andean highlands of tropical lowlands originated species with strong niche conservatism relative to distantly related temperate *** could be explained by a decreasing presence and abundance of temperate,extratropical taxa towards the central Andes relative to northern or southern Andes,where they are more prevalent.

关键词： Altitudinal gradients Andes Environmentalﬁltering Out of the Tropical Lowlands Functional rarity Tropical niche Conservatism

Molecular Docking and Conceptual DFT-Based Study of Some Potential SARS-CoV-2 Inhibitors

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Computational Molecular Bioscience 2020年第4期10卷 111-128页

作者： norma Flores-holguín Daniel Glossman-Mitnik Laboratorio Virtual nAnOCOSMOS Departamento de Medio Ambiente y Energía Centro de Investigación en Materiales Avanzados Miguel de Cervantes 120 Complejo Industrial Chihuahua Chihuahua Mexico

nowadays, the main effort of the scientific community is focused on the search of specific drugs for the inhibition of the Severe Acute Respiratory Syndrome—Coronavirus 2 (SARS-CoV-2), which is responsible for the Coro-navirus Disease 19 or COVID-19. With the same objective in mind, a Molecular Docking study was performed in this work in order to discover information about some antiviral drugs of common use as protease inhibitors. As a complement of this research, a chemical reactivity study of these potential drugs was done with the aim of finding a relationship between the inhibition ability and the chemical reactivity. The results presented in this research constitute one of the first predictions aimed to identify the best potential compounds for this purpose while at the same time verifying the validity of the employed theoretical and computational methodology. By means of the analysis of the number of hydrogen bonds as well as the binding energies coming from the Molecular Docking study, it can be said that Telaprevir, nelfinavir and Indinavir have the highest probability of success as potential inhibitors of SARS-CoV-2.

关键词： SARS-CoV-2 Molecular Docking DFT Binding Energy Conceptual DFT

Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors

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Computational Molecular Bioscience 2018年第2期8卷 80-90页

作者： Juan Frau norma Flores-holguín Daniel Glossman-Mitnik Departament de Química Universitat de les Illes Balears Palma de Mallorca Spain Laboratorio Virtual nAnOCOSMOS Departamento de Medio Ambiente y Energía Centro de Investigación en Materiales Avanzados Chihuahua México

This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the Solvation Model based on Density (SMD) for the computation of the structure, molecular properties and chemical reactivity of the M8 intermediate melanoidin pigment. The preference of the active sites pertinent to radical, nucleophilic and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed Dual Descriptor. This study showed that the Mn12SX density functional is the most suitable one for predicting the chemical reactivity of this system.

关键词： Melanoidin M8 Conceptual DFT Chemical Reactivity Dual Descriptor Parr Function

Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties

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Computational Molecular Bioscience 2023年第3期13卷 35-47页

作者： norma Flores-holguín Juan Frau Daniel Glossman-Mitnik Laboratorio Virtual nAnOCOSMOS Departamento de Medio Ambiente y Energía Centro de Investigación en Materiales Avanzados Chihuahua Mexico Departament de Química Facultat de Ciències Universitat de les Illes Balears Palma de Mallorca Spain

Micropeptin EI-964 is a cyclic peptide compound isolated from a marine cyanobacterium with potent inhibitory activity against serine proteases, particularly chymotrypsin and trypsin. It has shown promising activity against various cancer cell lines, making it a candidate for drug development. The unique structure and activity of Micropeptin EI-964 make it a promising lead compound for the development of novel serine protease inhibitors and anti-cancer drugs. Computational Chemistry and Molecular Modeling techniques can provide valuable insights into the chemical reactivity and pharmaceutical properties of Micropeptin EI-964, guiding the design and development of new compounds with enhanced bioactivity and improved drug-like properties.

关键词： Micropeptin EI-964 Chemical Reactivity Conceptual DFT Computational Pharmacokinetics Pharmaceutical Drugs

Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and Its A and B Derivatives Used in the Cancer Treatment through Conceptual Density Functional Theory

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Computational Molecular Bioscience 2019年第4期9卷 95-107页

作者： norma Flores-holguín Juan Frau Daniel Glossman-Mitnik Laboratorio Virtual nAnOCOSMOS Departamento de Medio Ambiente y EnergíaCentro de Investigación en Materiales AvanzadosMiguel de Cervantes 120Complejo Industrial ChihuahuaChihuahua ChihMexico Departament de Química Universitat de les Illes BalearsPalma de MallorcaSpain

This study involved the assessment of the MnI2SX/Def2TZVP/H2O model chemistry to enhance the understanding of the structural composition of the marine peptide Hemiasterlin and its derivatives A and B used in cancer treatment. The Conceptual Density Functional theory was used in the calculation of molecular properties of the system chemical descriptors during the study. Integration of the active molecular regions into their respective Fukui functions was used in the selection of electrophilic and nucleophilic attacks. Additionally, the proposed correlation between global hardness and the pKa was used as the basis of deriving accurate predictions for the pKa values while a homology technique was used in the prediction of bioactivity and bioavailability scores of the peptides under investigation.

关键词： Hemiasterlins Computational Chemistry Conceptual DFT Bioavailability Bioactivity Scores

Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide neurotransmitter

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Computational Molecular Bioscience 2019年第1期9卷 13-26页

The SMD solvation model (Solvation Model based on the Density) and eight density functionals, CAM-B3LYP, LC-ωPBE, M11, Mn12SX, n12SX, ωB97, ωB97X, and ωB97XD, were assessed in link with the Def2TZVP basis set for the calculation of the structure of the Leu-Enkephalin Opioid Peptide neurotransmitter as well as their molecular properties. Through the Conceptual Density Functional Theory (CDFT), the entire chemical descriptors for the system were calculated. The active regions of the molecules necessary for electrophilic, nucleophilic and radical attacks were chosen through linking them with the corresponding Fukui functions. Furthermore, the prediction of the pKa value for the peptide is done with great accuracy as well as the ability of the studied molecule in acting as an efficient inhibitor of the formation of Advanced Glycation Endproducts (AGEs), which comprises of a useful knowledge for the development of drugs for preventing Alzheimer, Diabetes and Parkinson diseases. Lastly, the bioactivity scores for the studied peptides are predicted via various methodologies.

关键词： Leu-Enkephalin Opioid neurotransmitters Computational Chemistry Conceptual DFT Bioactivity Scores

Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone

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Computational Molecular Bioscience 2019年第2期9卷 41-47页

作者： norma Flores-holguín Juan Frau Daniel Glossman-Mitnik Laboratorio Virtual nAnOCOSMOS Departamento de Medio Ambiente y Energía Centro de Investigación en Materiales Avanzados Chihuahua Mexico Departament de Química Universitat de les Illes Balears Palma de Mallorca Spain

Five density functionals, CAM-B3LYP, LC-ωPBE, Mn12SX, n12SX and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular and chemical reactivity properties of the Cholecystokinin peptide hormone (CCK-8) in the presence of water. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The potential bioavailability and druggability as well as the bioactivity scoresfor CCK-8 were predicted through different methodologies already reported in the literature which have been previously validated during the study of different peptidic systems. The conclusion was that the CCK-8 peptide will be moderately bioactive regarding all the interactions.

关键词： Cholecystokinin Peptide Hormone (CCK-8) Conceptual DFT Chemical Reactivity Drug-likeness Features Bioactivity Scores

Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

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npj Computational Materials 2023年第1期9卷 331-337页

作者： norma Rivano nicola Marzari Thibault Sohier Theory and Simulations of Materials(THEOS) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland national Centre for Computational Design and Discovery of novel Materials(MARVEL) École Polytechnique Fédérale de LausanneCH-1015 LausanneSwitzerland Laboratory for Materials Simulations Paul Scherrer Institut5232 Villigen PSISwitzerland Laboratoire Charles Coulomb(L2C) Universitéde MontpellierCNRSMontpellierFrance

Dimensionality provides a clear fingerprint on the dispersion of infrared-active,polar-optical *** these phonons,the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials;this splitting actually breaks down in two-dimensional ***,we develop the theory for one-dimensional(1D)systems—nanowires,nanotubes,and atomic and polymeric *** an analytical model with the implementation of density-functional perturbation theory in 1D boundary conditions,we show that the dielectric splitting in the dispersion relations collapses as x^(2) log(x)at the zone *** dielectric properties and the radius of the 1D materials are linked by the present work to these red shifts,opening infrared and Raman characterization avenues.

关键词： dimensional splitting dielectric