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In-silico analytical chemistry contributions to analytical and bio-analytical applications in spectroscopic and chromatographic techniques: molecular mechanical and quantum insig

Article

Last updated: 03 Jan 2025

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Tags

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Abstract

In-silico analytical chemistry is an emerging field that tends to provide the analyst with a profound perspective on the molecular and sub-atomic interactions occurring on different analytical platforms upon encountering analytes in their various matrices. Investigating the interactions between the analyte and the analytical platforms became essential in their design and optimising their analytical performance regarding selectivity and sensitivity. Molecular mechanical simulations were extensively utilized through various analytical techniques such as; spectroscopic, chromatographic and electro-analytical techniques and in the design of their related analytical platforms. Also, Quantum mechanical calculations were essentially useful in illustrating several analytical events as vertical electronic excitation transitions in UV and IR spectroscopy to interpret and predict their experimentally obtained spectra. Besides, the molecular reactivity of some molecules can be simulated towards complex formation which can be beneficial in comparing their stability and electro-paramagnetic properties. This review presents a critical discussion on some in-silico analytical chemistry principles, simulations and their related applications in the recently reported pharmaceutical research.

DOI

10.21608/rpbs.2023.190923.1211

Keywords

In-silico analytical chemistry, Molecular mechanical simulations, Quantum mechanical simulations, Pharmaceutical analysis applications

Authors

First Name

Khaled

Last Name

Attala

MiddleName

-

Affiliation

cairo

Email

khaled.atta@pharma.asu.edu.eg

City

cairo

Orcid

0000-0002-9138-5801

First Name

Ahmed

Last Name

Elsonbaty

MiddleName

-

Affiliation

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Egyptian Russian University, Badr City, 11829, Cairo, Egypt

Email

drahmedelsonbaty1@gmail.com

City

Badr

Orcid

0000-0003-0836-2375

First Name

Aziza

Last Name

Mostafa

MiddleName

El_Sayed

Affiliation

Department of Pharmaceutical Analytical Chemistry, Faculty of Pharmacy, Suez Canal University, Ismailia, Egypt

Email

aziza.e.m.ahmed@pharm.suez.edu.eg

City

Ismailia

Orcid

-

First Name

Maya

Last Name

S. Eissa

MiddleName

-

Affiliation

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Egyptian Russian University, Badr City, 11829, Cairo, Egypt

Email

maya-shaaban@eru.edu.eg

City

cairo

Orcid

0000-0002-3246-418X

First Name

Ghada

Last Name

Hadad

MiddleName

-

Affiliation

Analytical Chemistry Department, Faculty of Pharmacy, Suez Canal University, Ismailia, 41522, Egypt.

Email

ghada_tawfeek@pharm.suez.edu.eg

City

Ismailia

Orcid

0000-0003-1386-5401

First Name

Mohamed

Last Name

A. Abdelshakour

MiddleName

-

Affiliation

Department of Pharmaceutical Analytical Chemistry, Faculty of Pharmacy, Sohag University, Sohag 82524, Egypt

Email

mohamed.abdelshakour@pharm.sohag.edu.eg

City

Sohag

Orcid

-

First Name

Randa

Last Name

Abdel-Salam

MiddleName

A

Affiliation

Analytical Chemistry Department, Faculty of Pharmacy, Suez Canal University, Ismailia, 41522, Egypt.

Email

randa_mousa@pharm.suez.edu.eg

City

Ismailia

Orcid

0000-0001-7554-3577

Volume

7

Article Issue

1

Related Issue

38937

Issue Date

2023-01-01

Receive Date

2023-02-01

Publish Date

2023-01-01

Page Start

125

Page End

144

Print ISSN

2536-9857

Online ISSN

2535-2091

Link

https://rpbs.journals.ekb.eg/article_302641.html

Detail API

https://rpbs.journals.ekb.eg/service?article_code=302641

Order

302,641

Type

Mini-reviews

Type Code

534

Publication Type

Journal

Publication Title

Records of Pharmaceutical and Biomedical Sciences

Publication Link

https://rpbs.journals.ekb.eg/

MainTitle

In-silico analytical chemistry contributions to analytical and bio-analytical applications in spectroscopic and chromatographic techniques: molecular mechanical and quantum insig

Details

Type

Article

Created At

23 Dec 2024