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Designing Novel and Potent Inhibitors for Multi Drug-Resistant Tuberculosis: A Computational Approach

Designing Novel and Potent Inhibitors for Multi Drug-Resistant Tuberculosis: A Computational Approach

Muhammad Idrees1, Bashir Ahmad2, Muhammad Waqas1, Syed Muhammad Mukarram Shah3 and Saad Ahmad Khan4

1Department of Biotechnology, University of Swabi, Swabi, KP, Pakistan
2Centre of Biotechnology and Microbiology, University of Peshawar, Pakistan
3Department of Pharmacy, University of Swabi, Swabi, KP, Pakistan
4Kabir Medical College, Peshawar, Pakistan
 
* Corresponding author: m.idrees436@yahoo.com

Fig. 1.

A, Crystal structure of 2CCA; B, superposed structures of 2CCA and mutated structures.

Fig. 3.

A, crystal structure of 5UHC; B, superposed structure of 5UHC with mutated 5UHC.

Fig. 4.

A, crystal structure of 3IFZ; B, 3IFZ crystal structure aligned and superposed with mutated 3IFZ.

Fig. 5.

Pharmacophoric features of isoniazid (A), pyrazinamide (B), rifadin (C) and ofloxacin (D).

Fig. 6.

Three-dimensional representation of the interactions of compound ZINC05257859 (A) and ZINC11891015 (B) with katG active pocket.

Fig. 7.

Three-dimensional representation of the interactions of compound ZINC20828864 (A) and ZINC05459404 (B) with pncA active pocket.

Fig. 8.

Three-dimensional representation of the interactions of compound ZINC39272743 (A) and ZINC93480289 (B) with rpoB active pocket.

Fig. 9.

Three-dimensional representation of the interactions of compound ZINC12433306 (A) and ZINCS6640502 (B) with gyrA active pocket.

Fig. 2.

A, Crystal structure of 3PL1; B, superposed structure of 3PL1 with mutated structures.

Pakistan Journal of Zoology

August

Vol. 54, Iss. 4, Pages 1501-2001

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