In this cutting-edge research era, silver nanoparticles impose a substantial impact because of their wide applicability in the field engineering, science, and industry. Regarding vast applications nanoparticles, study, crystallographic characteristics nanostructures extracted from natural resources have been studied. First, biosynthetic were synthesized using Pathor Kuchi leaf (PKL) extract as mediator, crystal structures analyzed by UV-visible absorption spectroscopy, Fourier transform...

The methyl α-D-glucopyranoside and its derivatives have been estimated as the antimicrobial agents against numerous human pathogens, which is constantly amplifying attention of medicinal chemists to design new bioactive molecules their structure-activity relationship (SAR) while computational tools are most lucid trustable avenue perform theoretical profile building up.Firstly, predictionof activity spectra for substances (PASS) value has illustrated initially information about antifungal,...

The thiosemicarbazones and their derivatives have been recognized as antimicrobial agents against human pathogenic bacteria fungi. Regarding these prospective, this study was designed to address the new from derivatives. These were synthesized by multi-step synthesis methods, such alkylation, acidification, esterification, formed 4-(4'-alkoxybenzoyloxy) its (THS1, THS2, THS3, THS4, THS5). Afterward synthesis, compounds characterized 1H NMR, FTIR spectra, melting point. Later, computational...

AbstractStructural modifications of ethyl-3-((5-bromopyridin-2-yl)imino)butanoate ester enhances its biological activities. In the present work, synthesis a Schiff base by reacting 2-amino-5-bromo pyridine and ethyl acetoacetate was reported. Electronic properties were investigated computational method density functional theory (DFT). The pass prediction score supported anti-viral efficacy which satisfied Lipiniski rule overall HOMO-LUMO. most important part this investigation docking study...

Triple-negative breast cancer (TNBC), accounting for 10-15% of all malignancies, is more prevalent in women under 40, particularly those African descent or carrying the BRCA1 mutation. TNBC characterized by absence estrogen and progesterone receptors (ER, PR) low elevated HER2 expression. It represents a aggressive form with limited therapeutic options poorer prognosis. In our study, we utilized protein collected from Protein Data Bank (PDB) most stable configuration. We selected...

Notable antimicrobial functionality were found with different sugar esters which also reported to inhibit the multidrug resistant pathogens along promising efficacy, and drug-likeness properties. Recent black fungus outbreak, especially in India, COVID-19 surmounted death toll worsened conditions severely due lack of appropriate drugs. Hence, several glucofuranose type 4-8 screened against related protein (2WTP). These molecules, optimized by DFT, showed good chemical biological reactivity...

The α-D-glucopyranoside and its derivatives were as the cardinal investigation for developing an effective medication to treat highest deadly white spot syndrome virus (WSSV) diseases in Shrimp. In our forthcoming work, both computational tools, such molecular docking, quantum calculations, pharmaceutical kinetics, ADMET, their dynamics, well experimental trial against WSSV, executed develop novel inhibitors. beginning, docking was carried out determine inhibitors of four targeted proteins...

Drug discovery and the process of new drug design have been formulated much easier in past two decades by introducing, proliferation combined physical, biochemical from computing capabilities computational approaches. Since breast cancer is one life-threatening problems globally, no effective prescription still now invented or not available market medical treatment. Although few number drugs just touched on market, remedy has consisted severe side effects low efficiency. Regarding that fact,...

Black fungus is the foremost life-threatening disease during SARS-CoV-2 affected patients and spreading quickly in region of subcontinent India although there was no prescribed proper medication.As Dglucofuranose its derivatives are reported to show strong antifungal activity, this study has been designed with them for their computational investigation.Firstly, overallprediction activity spectra substances (PASS) value illustrates a goodprobability be active(Pa) probability inactive (Pi)...

The increasing incidence of Monkeypox virus (Mpox) and Marburg (MARV) infections worldwide presents a significant challenge to global health, as limited treatment options are currently available. This study investigates the potential several O-rhamnosides Kaempferol-O-rhamnosides Mpox MARV inhibitors using molecular modeling methods, including ADMET, docking, dynamics/MD simulation. effectiveness these compounds against viruses was assessed Prediction Activity Spectra for Substances (PASS)...

Strontium Zirconate (SrZrO₃) is a well-known perovskite-type material that has generated significant interest in materials research due to its unique structural and functional features. In addition, it appeared as potential photocatalyst the realm of environmental remediation energy conversion. The electronic structure geometry SrZrO3 crystal were computed employing five functionals GGA, including GGA with PBE, RPBE, PW91, WC, PBEsol, well DFT + U using by computational approaches. Next,...

Natural organic pigments such as carotenoids, betalains, anthocyanins, and carminic acid are notably found safer food preservatives compared to other harmful synthetic chemicals. Due glycosylation acylation, betalains exhibit a broad-spectrum antimicrobial functionality with protection against degenerative diseases. Thus, have been investigated potential bacterial inhibitor for preservative applications. Initially, 36 betalain derivatives taken primary screening using molecular docking....

Electronics band structures, the total density of state, partial state and optical properties were investigated by DFT method for A2InAgCl6 (A= Cs, Na, K, Rb). Moreover, gap Na2InAgCl6, K2InAgCl6, Rb2InAgCl6 Cs2InAgCl6 calculated at 1.039 eV, 1.041 eV 1.089 GGA with PBE, 0.784 0.769 0.775 0.770 LDA CA-PZ 1.310 1.152 1.180 1.169 RPBE functionals. The states (DOS) (PDOS) evaluated. Among used functionals, functional has considered appropriate acceptable calculation where was reported...

For developing the stannite type quarterly crystal photocatalyst, electronic structure and optical properties of ZnAg2GeSe4, ZnAg2Ge0.93Fe0.07Se4 ZnAg2Ge0.86Fe0.14Se4 were calculated compared with parent crystal, ZnAg2GeS4. First all, four functionals, such as GGA PBE, RPBE, WC LDA CA-PZ functionals used for primary screening band structural geometry ZnAg2GeS4 while gap was in 0.93, 0.97, 0.77 0.67 eV, respectively. It must be mentioned that experimental value 0.94 eV so PBE showed...

Lung cancer (LC) is one of the major and risky health defects even serious cause for death in concurrent era. But no potential drugs chemotherapeutic agents have been discovered with approval safety although some non-toxic biological macromolecules, such as polysaccharides polysaccharide-protein complexes, obtained anti-lung properties. This study conveys properties 45 polysaccharide derivatives collected from PubChem database. Primarily, PASS prediction was performed to depict their...

Bilastine drugs, structurally piperidine-1-carboxylate and sulfonyloxyethyl carboxylate derivatives, have significantly been employed as the medication of second-generation antihistamine are used for treatment allergic rhinoconjunctivities urticarial (hives). The bilastine composed benzene carboxylate, propanoate, methyl-sulfonate, propanoic acid, butanoic pentanoic acid were investigated through computational tools against SARS-CoV-2. COVID-19 virus consists five proteases where curial...

Perovskites are presently being considered as a feasible choice for hole-transport materials in photovoltaic devices. One material that stands out among the options is Cs2SiX6, where X indicates Cl, Br, and I. This of special interest due to its potential lead-free alternative, offering variety halide options. Moreover, several experimental inquiries have exhibited favorable outcomes; nevertheless, their theoretical or computational framework limited insufficient. As result, present...

The biological roles of carbohydrates, especially their synthetic glycoconjugates, are at the forefront research, and applications research in development an impressive area carbohydrate-derived vaccines. Considering this, several thioglucosides 2-6 conjugated with para-aminophenyl uridine moieties investigated for possible application as hepatitis antiviral applications. Geometry optimization these by density functional theory (DFT) indicated that glucopyranose rings 4C1 chair conformation...

The main impediment to practical application is the toxicity of lead ions in halide perovskite absorbing materials. Computing tools based on density functional theory (DFT) were used predict intrinsic properties potential for double perovskites be effective and suitable optoelectronic applications, replacing conventional with environmentally friendly elements. Generalized Gradient Approximation (GGA) Perdew-Burke-Ernzerhof (PBE) was screen homovalent alternatives B X-site vacancy-ordered...

As Gallium oxides have been using in optoelectronic devices due to its high potentiality and efficiency, therefore, the Gallium–Copper oxide crystal has computationally designed screened for electronic structure, thermo-electronic optical properties density functional theory (DFT). To kick off, GGA) with PBE implemented crucial screening of structural geometry optimisation both GaCuO2 GaCu0.94Fe0.06O2. Afterwards, were analysed from optimised structures. In addition, comparison study...

Pyrimido[4,5-d]pyrimidine conveys antimicrobial activity against various micro pathogens having functionalized properties.As a result, this study has designed to illustrate the antibacterial, antifungal, and antiviral properties of pyrimido [4,5-d]pyrimidine.First all, these structures have been optimized from characterization synthesis for calculating chemical descriptors by DFT.Next, auto docking target 12 proteins, such as Pseudomonas aeruginosa (2Y0H), Bacillus cereus (1AH7), Escherichia...

The stannite structured ZnAg2SnS4 was developed from its parent composition ZnAg2GeS4, which is considered to be an excellent photocatalytic material, as the demands for effect on organic and waste water treatment have been increasing around globe. First foremost, geometry optimization performed by density functional theory (DFT) of generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE)-ballpark figured successful candidate computational screening containing heavy metal...

The "Black and White Fungus" is a very infrequently developing pathogen with high fatality rate that has prompted widespread public health concern during the period of COVID-19 pandemic. This pathogenic fungus may be widely distributed in nature, plants, deteriorating fruits vegetables because its nature. Numerous sugar molecules, such as glucopyranoside glucofuranose, have been reported to significant antibacterial, antifungal, antiviral activity, they were also revealed able inhibit...

Electronic band structures, the total density of state, partial and optical properties were investigated using first principle method for SrPbO3 though Generalized Gradient Approximation (GGA) based on Perdew–Burke–Ernzerhof (PBE0). The gap was recorded at 0.768 eV. electron doping happens between similar electronic localized states atoms in crystals where section quality edge that is with thermally activated. state simulated evaluating nature 5s, 4d Sr, 6s, 4f, 5d, 6p Pb 2s, 2p O atom...