Conformational analysis and QSAR modeling of 14-membered macrolide analogues against mycobacterium tuberculosis

Electronic structures, effect of the substitution and structure physical-chemistry properties relationship for macrolide derivatives, have been studied by PM3 and ab initio methods. In the present work, the calculated values, namely net charges, bond lengths, MESP, dipole moments, electron-affinities, heats of formation, then, we treated the structural, physical and chemical relationships for a series of macrolide derivatives with inhibition activity against Mycobacterium tuberculosis. QSAR studies were done for these macrolide derivatives using a combination of various physicochemical descriptors. A multiple linear regression procedure was used to design the relationships between molecular descriptor and the activity of macrolide derivatives. Results validate the derived QSAR model.

• 14-membered macrolides
• Mycobacterium tuberculosis
• antitubercular activity
• conformational analysis
• QSAR
• physicochemical descriptors
• molecular electrostatic potential
• dipole moment
• electron affinity
• enthalpy of formation
• structure-activity relationship

• 3 — الصحة الجيدة والرفاه

• Computational Drug Discovery Methods
• Advanced Chemical Physics Studies
• Synthesis and Biological Evaluation
• 14-membered macrolides
• Mycobacterium tuberculosis
• antitubercular activity
• conformational analysis
• QSAR
• physicochemical descriptors
• molecular electrostatic potential
• dipole moment
• Computational Theory and Mathematics
• Atomic and Molecular Physics, and Optics
• Organic Chemistry
• Computer Science
• Physics and Astronomy
• Chemistry