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MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.

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Publication Date
Fri Aug 06 2021
Journal Name
Research Journal Of Pharmacy And Technology
Synthesis, Antimicrobial evaluation and Docking study of new Schiff bases of benzo[d]oxazol-5-amine derivatives.
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Objective: Benzoxazole derivatives have antifungal, anticancer, antibacterial, and anticonvulsant function. Encouraged by this comment, we agreed to synthesize new Benzoxazole compounds connected to the bases of Schiff's. Methods: 2,4-diaminophenol (1) was prepared by the reaction of 2,4-dinitrophenol and sodium dithionate. Compound (1) reacted with either acetic acid to afford compound (2) or with formic acid to afford compound (3). The Schiff bases were preparation from the reaction condensing reaction of compound (2) or (3) and aromatic aldehydes or ketone; [p-nitrobenzaldehyde, p-hydroxybenzaldehyde, p-chlorobenzaldehyde, p-bromoacetophenone and terephthaldehyde]. Results: FTIR and 1H-NMR spectroscopy characterized all of the pr

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
Measuring and Analysis of Demand Function on Oil derivatives of A Selected countries the Period 1985- 2008
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The subject of demand on oil derivative has occupied an important position at present time in the daily life context. The fuel of benzene and gas oil and kerosene is one of basic elements of that concern, and on local , regional and international levels. The oil derivatives have played a leading role in determining the course and nature of development since early 1970 to the present time whether in the productive Arab countries or the importing. The researcher set out from the hypothesis that the increase of the local consumer demand on some of the oil derivatives is because of the internal and external factors accompanied by the inability of the productive capability and local production to confront this increase, and the resort

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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Synthesis, Characterization and Evaluation of the Biological Activity of Some New Thiazolidine Derivatives Derived from Schiff bases
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In this research, new compounds were synthesized via the reaction of dichloroacetic acid with two moles of piperidine. The novel acid 1 was converted to its ester 2. Acid hydrizide 3 was prepared by the reaction of hydrazine hydrate with new ester 2, which was later used to prepare derivatives of Schiff bases 4-13. In the last step, Schiff bases and thioglycolic acid were reacted to give thiazolidine derivatives 14-23. All these compounds were diagnosed using melting points, FTIR, 1HNMR and mass spectroscopy. Scheme 1 shows all the synthesized compounds' reaction steps and structures. Keywords: Thiazolidine; Schiff bases; biological activity; piperidine; dichloroacetic acid.

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Publication Date
Thu Jun 30 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization of New Sulfamethoxazole Derivatives containing β-lactam Ring and Preliminary Evaluation of their Antimicrobial Activity
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Sulfamethoxazole (SMX) is the most significant antibiotic in the sulfonamide family. It was chosen as the representative of this category because of its widespread use. Starting with sulfamethoxazole, a new series of 2-Azetidinone (M1-M6) was synthesized, the structure of these new derivatives was confirmed using spectral methods, starting with the synthesis of Schiff’s bases by reflux of different aromatic benzaldehydes, separately, with Sulfamethoxazole in ethanol with few drops of acetic acid. The final compounds were obtained by ketene-imine synthesis of β-lactam using chloroacetyl chloride. The designed chemicals’ synthesis has been completed successfully. Physical parameters (melting points and Rf values), Fourier transfo

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Publication Date
Thu Dec 01 2016
Journal Name
Karbala Journal Of Medicine
Assessment Of Her-2/Neu Gene Amplification Status by Chromogenic in Situ Hybridization in Breast Cancer Patients with Equivocal 2+ Her-2/Neu Immunostaining and Its Relation to The Clinic Pathological Parameters
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background: human epidermal growth factor receptor-2 (her2/neu) is related to growth factor receptors with alkaline kinase activity and it is regarded as important prognostic and therapeutic factor that can depended on in breast cancer therapy. HER2/neu expression by immunohistochemistry (IHC) is submitted to a great in terob server inconsistency. Subsequently additional confirmatory tests for assessment of gene alterations and amplification status are needed for patients with early or metastatic breast cancer. In situ hybridization techniques and specifically Chromogenic in situ hybridization (CISH) was arise as a practical, cost-effective, and alternative to fluorescent in situ hybridization in testing for gene alterationAims of the study

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Publication Date
Sun Dec 02 2012
Journal Name
Baghdad Science Journal
Study of Spectroscopy and Thermodynamic Properties for Phoshours dioxide PO2 Molecular and Influence Study of Bond ( P-O ) on Spectroscopy Properties
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In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k

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Publication Date
Mon Jun 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Theoretical Study and calculation The cold Reaction Rate of Deuteron Fusion In Nickel Metal Using Bose–Einstein Condensate Theory
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In this paper, we focused on the investigated and studied the cold fusion reaction rate for D-D using the theory of Bose-Einstein condensation and depending on the quantum mechanics consideration. The quantum theory was based on the concept of single conventional of deuterons in Nickel-metal due to Bose-Einstein condensation, it has supplied a consistent description and explained of the experimental data. The analysis theory model has capable of explaining the physical behaviour of deuteron induced nuclear reactions in Nickel metals upon the five-star matter, it's the most expected for a quantitative predicted of the physical theory. Based on the Bose-Einstein condensation theorem formulation, we calculation the cold fusion reaction rate fo

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Publication Date
Sat Dec 01 2012
Journal Name
Iraqi Journal Of Physics
Theoretical study of matter density distribution and elastic electron scattering form factors for the neutron-rich 22C exotic nucleus
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The ground state proton, neutron, and matter density distributions and corresponding root-mean-square radii (rms) of the unstable neutron-rich
22C exotic nucleus are investigated by two-frequency shell model (TFSM) approach. The single-particle wave functions of harmonic-oscillator (HO)
potential are used with two oscillator parameters bcore and bhalo. According to this model, the core nucleons of 20C are assumed to move in the model
space of spsdpf. Shell model calculations are performed with (0+2)hw truncations using Warburton-Brown psd-shell (WBP) interaction. The outer (halo) two neutrons in 22C are assumed to move in HASP (H. Hasper) model space (2s1/2, 1d3/2, 2p3/2, and 1f7/2 orbits) using the HASP interaction. The halo st

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Physics: Conference Series
A CERTAIN SUBCLASS OF MULTIVALENT HARMONIC FUNCTIONS DEFINED BY RUSCHEWEYH DERIVATIVES
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Abstract<p>We introduce a new class of harmonici multivalent functions define by generalized Rucheweyh derivative operator. We also obtain several interesting propertiesi such as sharp coefficienit estimates, distortioni bound, extreme points, Hadamardi product and other several results. Derivative; extreme points.</p>
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Publication Date
Wed Apr 01 2020
Journal Name
Biochem. Cell. Arch.
6-Mercaptopurine Derivatives: Maintenance Therapy Of Acute Lymphoblastic Leukemia: A Review
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