2D-QSAR Study of Fluoroquinolone Derivatives:An Approach to Design Anti-tubercular Agents

Mahesh B. Palkar; Malleshappa N. Noolvi; Harun M. Patel; Veeresh S. Maddi; Nargund L.V.G.

doi:10.37285/ijddd.2.3.6

Articles

Vol. 2 No. 3 (2011): July – September 2011

2D-QSAR Study of Fluoroquinolone Derivatives:An Approach to Design Anti-tubercular Agents

Mahesh B. Palkar^▸^▾
Malleshappa N. Noolvi^▸^▾
Harun M. Patel^▸^▾
Veeresh S. Maddi^▸^▾
Nargund L.V.G.^▸^▾

Requires Subscription or Fee pdf (INR 2000)

DOI: https://doi.org/10.37285/ijddd.2.3.6
Submitted: December 9, 2024
Published: 2024-12-09

Abstract

QSAR studies were performed on a set of 39 analogs of fluoroquinolone using MDS vlife science QSAR plus module by using. Multiple Linear Regression (MLR), Principal Component Regression (PCR) and Partial Least Squares (PLS) Regression methods. Among these, MLR method has shown a very promising result as compared to other two methods and a QSAR model was generated by a training set of 28 molecules with correlation coefficient (r2) of 0.9412, significant cross validated correlation coefficient (q2) of 0.9213 and F test of 38.8480. In the selected descriptors, estate contribution, chi, path cluster and alignment independent descriptors were the most important descriptors in predicting anti-
tubercular inhibitory activity.

References

[1] Ang, D.; Hsu, A. A. L.; Tan, B. H. Singapore Med. J. 2006, 47, 747.
[2] Ball, P.; Fernald, A.; Tillotson, G. Exp. Opin. Investig. Drugs 1998, 7, 761.
[3] Shandil, R. K.; Jayaram, R.; Kaur, P.; Gaonkar, S.; Suresh, B. L.; Mahesh, B. N.; Jayashree, R.; Nandi, V.; Bharath, S.; Balasubramanian, V. Antimicrob. Agents Chemother. 2007, 51, 576.
[4] Maxwell, A. Trends Microbiol. 1997, 5, 102.
[5] Anquetin, G.; Greiner, J.; Mahmoudi, N.; Santillana-Hayat, M.; Gozalbes, R.; Farhati, K.; Derouin, F.; Aubry, A.; Cambau, E.; Vierling, P. Eur. J. Med. Chem. 2006, 41, 1478.
[6] Sato, K.; Tomioka, H.; Sano, C.; Shimizu, T.; Sano, K.; Ogasawara, K.; Cai, S.; Kamei, T. J. Antimicrob. Chemother. 2003, 52, 199
[7] Sriram, D.; Yogeeswari, P.; Basha, J.S.; Radha, D.R.; Nagaraja, V. Bioorg. Med. Chem. 2005, 13, 5774-5778.
[8] Sriram, D.; Aubry, A.; Yogeeswari, P.; Fisher, L.M. Bioorg. Med. Chem. Lett. 2006, 16, 2982-2985.
[9] Bridges, A. J. Chem. Rev. 2001, 101, 2541.
[10] Renau, T.E.; Sanchez, J.P.; Gage, J.W.; Dever, J.A.; Shapiro, M.A.; Gracheck, S.J. J. Med. Chem. 1996, 39,729-735.
[11] Anquetin, G.; Greiner, J.; Mahmoudi, N.; Santillana-Hayat, M.; Gozalbes, R.; Farhati, K. Eur. J. Med. Chem. 2006, 41, 1478-1493
[12] Kiely, J.S.; Hutt, M.P.; Culbertson,T.P.; Bucsh,R.A.; Worth,D.F.; Lesheski,L.E.; Gogliotti, R.D.; Sesnie, J.C.;Solomon, M.; Mich, T.F. J. Med. Chem, 1991, 34 (2), 656–663.
[13] Laborde, E.; Kiely, J.S.; Culbertson, T.P.; Lesheski, L.E.J.Med. Chem, 1993, 36 (14), 1964–1970.
[14] Sanchez, J.P.; Domagala, J.M.; Hagen, S.E.; Heifetz,C.L.; Hutt, M.P.; Nichols, J.B.; Trehan, A.K. J. Med. Chem, 1988, 31 (5), 983–991.

Keywords

Anti-tubercular activity
Fluoroquinolones
Mycobacterium tuberculosis
Multiple Linear Regression (MLR)
Principal Component Regression (PCR)
Partial Least Squares (PLS)

How to Cite

Palkar, M. B., Noolvi, M. N., Patel, H. M., Maddi, V. S., & L.V.G., N. (2024). 2D-QSAR Study of Fluoroquinolone Derivatives:An Approach to Design Anti-tubercular Agents . International Journal of Drug Design and Discovery, 2(3), 559–574. https://doi.org/10.37285/ijddd.2.3.6

Most read articles by the same author(s)

Malleshappa N. Noolvi, Varun Bhardwaj, Harun M. Patel, 3D QSAR Studies on a Series of 4-Anilino Quinazoline Derivatives as Tyrosine Kinase (EGFR) Inhibitor: The k-Nearest Neighbor Molecular Field Analysis Approach , International Journal of Drug Design and Discovery: Vol. 1 No. 4 (2010): October-December 2010
Malleshappa N. Noolvi, Harun M. Patel, Navdeep Singh Sethi, 2D-QSAR Study of 1,3,4-thiadiazole-2-arylhydrazone Derivatives: An Approach to Design Antitrypanosomal Agents , International Journal of Drug Design and Discovery: Vol. 1 No. 3 (2010): July–September 2010

[1] [1] Ang, D.; Hsu, A. A. L.; Tan, B. H. Singapore Med. J. 2006, 47, 747.

[2] [2] Ball, P.; Fernald, A.; Tillotson, G. Exp. Opin. Investig. Drugs 1998, 7, 761.

[3] [3] Shandil, R. K.; Jayaram, R.; Kaur, P.; Gaonkar, S.; Suresh, B. L.; Mahesh, B. N.; Jayashree, R.; Nandi, V.; Bharath, S.; Balasubramanian, V. Antimicrob. Agents Chemother. 2007, 51, 576.

[4] [4] Maxwell, A. Trends Microbiol. 1997, 5, 102.

[5] [5] Anquetin, G.; Greiner, J.; Mahmoudi, N.; Santillana-Hayat, M.; Gozalbes, R.; Farhati, K.; Derouin, F.; Aubry, A.; Cambau, E.; Vierling, P. Eur. J. Med. Chem. 2006, 41, 1478.

[6] [6] Sato, K.; Tomioka, H.; Sano, C.; Shimizu, T.; Sano, K.; Ogasawara, K.; Cai, S.; Kamei, T. J. Antimicrob. Chemother. 2003, 52, 199

[7] [7] Sriram, D.; Yogeeswari, P.; Basha, J.S.; Radha, D.R.; Nagaraja, V. Bioorg. Med. Chem. 2005, 13, 5774-5778.

[8] [8] Sriram, D.; Aubry, A.; Yogeeswari, P.; Fisher, L.M. Bioorg. Med. Chem. Lett. 2006, 16, 2982-2985.

[9] [9] Bridges, A. J. Chem. Rev. 2001, 101, 2541.

[10] [10] Renau, T.E.; Sanchez, J.P.; Gage, J.W.; Dever, J.A.; Shapiro, M.A.; Gracheck, S.J. J. Med. Chem. 1996, 39,729-735.

[11] [11] Anquetin, G.; Greiner, J.; Mahmoudi, N.; Santillana-Hayat, M.; Gozalbes, R.; Farhati, K. Eur. J. Med. Chem. 2006, 41, 1478-1493

[12] [12] Kiely, J.S.; Hutt, M.P.; Culbertson,T.P.; Bucsh,R.A.; Worth,D.F.; Lesheski,L.E.; Gogliotti, R.D.; Sesnie, J.C.;Solomon, M.; Mich, T.F. J. Med. Chem, 1991, 34 (2), 656–663.

[13] [13] Laborde, E.; Kiely, J.S.; Culbertson, T.P.; Lesheski, L.E.J.Med. Chem, 1993, 36 (14), 1964–1970.

[14] [14] Sanchez, J.P.; Domagala, J.M.; Hagen, S.E.; Heifetz,C.L.; Hutt, M.P.; Nichols, J.B.; Trehan, A.K. J. Med. Chem, 1988, 31 (5), 983–991.

Abstract

References

Similar Articles

Most read articles by the same author(s)