Studies on the DFT calculations and molecular docking of versatile molecular sensor 1-(6-Aminopyridin-2-yl) -3-(4-nitrophenyl) urea

ABSTRACT: The chemical 1-(6-Aminopyridin-2-yl) -3-(4-nitrophenyl) urea abbreviated as (APNU) were synthesized by using diamino pyridine and 4-nitrophenylisocyanate, the synthesized crystal crystallizes in Triclinic system with Pī Space group, with parameters as a = 7.138 (4), b = 7.626 (5), c = 15.261 (10), α=80. 040° (12) β = 89.480° (14), γ=86. 653° (13) and volume V = 816.79 (13) Å3. Single crystal XRD reveals that the versatile sensor having N-H ... O and N ... O interactions which imparts more stabilization to the molecule, that was proved by FT-IR, Raman, NMR and mass spectral studies. The optimized molecular structure, vibrational analysis, electronic properties of title compound was calculated by using density functional theory (DFT) Method. The structure of the synthesized compound resembles with active NAMPT (Nicotinamide Phosphoribosyl transferase) protein to investigate the bio molecular interactions. This resemblance is helpful in calculating the activities of newly designed inhibitors on the basis of docking scores through Molecular docking studies

Abstracts of the International Conference on Recent Trends in Mathematics and Computer Science 2023

This book presents the abstracts of the selected contributions to the International Conference on Recent Trends in Mathematics and Computer Science 2023 (ICRTMCS-2023), held on 19-21 October 2023 by the Auxilium College of Arts and Science for Women, Regunathapuram, Tamil Nadu, India. ICRTMCS-2023 was a multidisciplinary conference organized with the objective of bringing together eminent academicians, research scholars, and students to exchange ideas, communicate, to discuss research findings and new advances on recent and emerging trends in the field of Mathematics and Computer Science. Moreover, the conference would also enable the participants to explore new fields and gain immense knowledge. Conference Title: International Conference on Recent Trends in Mathematics and Computer Science 2023Conference Acronym: ICRTMCS-2023Conference Date: 19-21 October 2023Conference Venue: Hybrid (Online and Auxilium College of Arts and Science for Women, Regunathapuram, India)Conference Organizer: Departments of Mathematics and Computer Science, Auxilium College of Arts and Science for Women, Regunathapuram, Tamil Nadu, Indi