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67766

MOLECULAR STRUCTURAL PARAMETERS IN TUBERCULOSTATIC ACTIVITY OF POLYHYDROXYXANTHONES

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Last updated: 04 Jan 2025

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Abstract

This investigation was undertaken to test the correlation of the observed tuberculostatic activity of a series of 7(2)-polyhydroxyxanthones 1a-j with their lipophilic parameters (Rm) as well as molecular orbital descriptors such as; dipole moment (dp); electro density (D); heat of formation (hf), torsion angle (tor); van der Waal forces (vdw), bond length (str) and bond angle (bnd). The Rm-values were calculated from the corresponding Rf­-values, determined using polyamide plates. The molecular orbital regressors were derived through semi-empirical calculations using MMX-computer program. QSAR analysis of the activity parameters (Ka, Log Ka, Ka* and logKa*) as dependent variables and Rm or combination of Rm and dummy parameters representing the substitution pattern of hydroxyl groups on ring C of the xanthone nucleus demonstrated an increase in the lipophilic character by itself which did not correlate (r» -0.42) with increased potency against Mycobacterium lufu. Permeability study using standard cellophane membrane showed that, the synthesized compounds were poorly penetrating and may act directly on the cell wall. On the contrary higher correlation (r= 0.91) was observed between the activity parameter (log Ka*) and the electron density at C-4.

DOI

10.21608/bfsa.1998.67766

Authors

First Name

Hassan

Last Name

Farag

MiddleName

H.

Affiliation

Department of Pharmaceutical Medicinal Chemistry, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt

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First Name

Farghaly

Last Name

Omar

MiddleName

A.

Affiliation

Department of Pharmaceutical Medicinal Chemistry, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt

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City

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Orcid

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First Name

Nadia

Last Name

Mahfouz

MiddleName

M. A.

Affiliation

Department of Pharmaceutical Medicinal Chemistry, Faculty of Pharmacy, Assiut University, Assiut 71526, Egypt

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Volume

21

Article Issue

1

Related Issue

10245

Issue Date

1998-06-01

Receive Date

1997-12-23

Publish Date

1998-06-30

Page Start

7

Page End

14

Print ISSN

1110-0052

Online ISSN

3009-7703

Article File

BFSA_Volume 21_Issue 1_Pages 7-14.pdf

PDF . 446.4kB

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https://bpsa.journals.ekb.eg/article_67766.html

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https://bpsa.journals.ekb.eg/service?article_code=67766

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Original Article

Type Code

1,096

Publication Type

Journal

Publication Title

Bulletin of Pharmaceutical Sciences Assiut University

Publication Link

https://bpsa.journals.ekb.eg/

MainTitle

MOLECULAR STRUCTURAL PARAMETERS IN TUBERCULOSTATIC ACTIVITY OF POLYHYDROXYXANTHONES

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Article

Created At

22 Jan 2023