Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone

Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone

Computational chemistry is rapidly emerging as an important sub-field of theoretical chemistry, where the primary focus is on solving chemically related problems by calculations. Density functional theory (DFT) is one of the fundamental theoretical methods based on quantum mechanics, and calculation...

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Main Authors: Abdullah, Erna Normaya, Ahmad, Mohammad Norazmi, Omar, Muhammad Nor, Abdul Aziz, Yang Farina
Format: Monograph
Language:English
Published: 2018
Subjects:
QD Chemistry
Online Access:http://irep.iium.edu.my/73415/
http://irep.iium.edu.my/73415/3/FINAL%20REPORT%20FRGS15-205-0446.pdf
id iium-73415
recordtype eprints
spelling iium-734152019-11-29T06:38:36Z http://irep.iium.edu.my/73415/ Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone Abdullah, Erna Normaya Ahmad, Mohammad Norazmi Omar, Muhammad Nor Abdul Aziz, Yang Farina QD Chemistry Computational chemistry is rapidly emerging as an important sub-field of theoretical chemistry, where the primary focus is on solving chemically related problems by calculations. Density functional theory (DFT) is one of the fundamental theoretical methods based on quantum mechanics, and calculations using this theory will help researchers to obtain insight and also supporting data for better understanding of reaction mechanisms, chemical properties and energies of the title compound/product. The title project was proposed because, we want to study the effectiveness of combination between two bio-active fragments (drug) which are thiosemicarbazone and sulfonamide against antibacterial activity. However, we have to find the best method to synthesise the title compounds. Actually, the effectiveness and potential of the drug is related to their chemical properties and this will be studied using computational approach. So by using the DFT approach, the properties of each reactant in the synthesis of thiosemicarbazone will be identified and determined whether they act as a nucleophile or electrophile based on energy and electron distribution. After determining the reactivity properties of each reactant, the Fukui function method will be used to identify the atom that is involved in the reaction mechanism based on the electron density. The chemical properties of the new compounds will be evaluated based on chemical potential (μ), hardness (η), softness (s), electronegativity (χ) and electrophilic index (ω). Spectroscopic characterization, such as UV-vis, IR and NMR, will be compared between experiment and theory using DFT calculations. To study the potential of the drug (thiosemicarbazone) against the bacterial receptor protein, computational drug design will be used to clarify the mechanism of action of the protein–ligand complex. Finally, by using the theoretical and experimental approaches, we expect to produce new findings regarding the relationship between the chemical properties and biological activity for drug development in our nation. 2018-08-30 Monograph NonPeerReviewed application/pdf en http://irep.iium.edu.my/73415/3/FINAL%20REPORT%20FRGS15-205-0446.pdf Abdullah, Erna Normaya and Ahmad, Mohammad Norazmi and Omar, Muhammad Nor and Abdul Aziz, Yang Farina (2018) Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone. Research Report. UNSPECIFIED. (Unpublished)
repository_type Digital Repository
institution_category Local University
institution International Islamic University Malaysia
building IIUM Repository
collection Online Access
language English
topic QD Chemistry
spellingShingle QD Chemistry
Abdullah, Erna Normaya
Ahmad, Mohammad Norazmi
Omar, Muhammad Nor
Abdul Aziz, Yang Farina
Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone
description Computational chemistry is rapidly emerging as an important sub-field of theoretical chemistry, where the primary focus is on solving chemically related problems by calculations. Density functional theory (DFT) is one of the fundamental theoretical methods based on quantum mechanics, and calculations using this theory will help researchers to obtain insight and also supporting data for better understanding of reaction mechanisms, chemical properties and energies of the title compound/product. The title project was proposed because, we want to study the effectiveness of combination between two bio-active fragments (drug) which are thiosemicarbazone and sulfonamide against antibacterial activity. However, we have to find the best method to synthesise the title compounds. Actually, the effectiveness and potential of the drug is related to their chemical properties and this will be studied using computational approach. So by using the DFT approach, the properties of each reactant in the synthesis of thiosemicarbazone will be identified and determined whether they act as a nucleophile or electrophile based on energy and electron distribution. After determining the reactivity properties of each reactant, the Fukui function method will be used to identify the atom that is involved in the reaction mechanism based on the electron density. The chemical properties of the new compounds will be evaluated based on chemical potential (μ), hardness (η), softness (s), electronegativity (χ) and electrophilic index (ω). Spectroscopic characterization, such as UV-vis, IR and NMR, will be compared between experiment and theory using DFT calculations. To study the potential of the drug (thiosemicarbazone) against the bacterial receptor protein, computational drug design will be used to clarify the mechanism of action of the protein–ligand complex. Finally, by using the theoretical and experimental approaches, we expect to produce new findings regarding the relationship between the chemical properties and biological activity for drug development in our nation.
format Monograph
author Abdullah, Erna Normaya
Ahmad, Mohammad Norazmi
Omar, Muhammad Nor
Abdul Aziz, Yang Farina
author_facet Abdullah, Erna Normaya
Ahmad, Mohammad Norazmi
Omar, Muhammad Nor
Abdul Aziz, Yang Farina
author_sort Abdullah, Erna Normaya
title Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone
title_short Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone
title_full Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone
title_fullStr Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone
title_full_unstemmed Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone
title_sort density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone
publishDate 2018
url http://irep.iium.edu.my/73415/
http://irep.iium.edu.my/73415/3/FINAL%20REPORT%20FRGS15-205-0446.pdf
first_indexed 2023-09-18T21:44:05Z
last_indexed 2023-09-18T21:44:05Z
_version_ 1777413333385740288

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