Shah Imtiaz

Bio: Shah Imtiaz is an academic researcher from Aligarh Muslim University. The author has contributed to research in topics: Proton NMR & Density functional theory. The author has an hindex of 3, co-authored 6 publications receiving 15 citations.

Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor).

Abstract: The proton transfer complex has been synthesized by mixing 1:1 ratio of 8-aminoquinoline (donor) and chloranilic acid (acceptor) in methanol. FTIR, 13C NMR, 1H NMR, Powder XRD and UV-visible studie...

α-Aminoazoles/azines: key reaction partners for multicomponent reactions

Abstract: Aromatic α-aminoazaheterocycles are the focus of significant investigations and exploration by researchers owing to their key role in diverse biological and physiological processes. The existence of their derivatives in numerous drugs and alkaloids is due to their heterocyclic nitrogenous nature. Therefore, the synthesis of a structurally diverse range of their derivatives through simple and convenient methods represents a vital field of synthetic organic chemistry. Multicomponent reactions (MCRs) provide a platform to introduce desirable structure diversity and complexity into a molecule in a single operation with a significant reduction in the use of harmful organic waste, and hence have attracted particular attention as an excellent tool to access these derivatives. This review covers the advances made from 2010 to the beginning of 2020 in terms of the utilization of α-aminoazaheterocycles as synthetic precursors in MCRs.

Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis

Abstract: A lot of interest has been seen in computational methods that provide higher degree of accuracy and reliability, in structural determination and intermolecular interaction of different molecular systems. In the present work, atom accurate structure of β-cyclodextrin (β-CD) and midazolam (MDZ) was determined by a combination of NMR (2D-ROESY) and computational methods (MD) using quantitative approach, as developed and proved to be reliable by us previously. Further, we determined the structure of MDZ/β-CD inclusion complex by using molecular docking studies. Then, the structure obtained by molecular docking studies was compared with the previously developed method by quantitative approach. Parallel results were seen for the structure obtained by our method as well molecular docking approach. This validates the atom accuracy of the structures obtained by both MD and molecular docking. Moreover, both the methods have advantages as well as disadvantages. The advantages of both the methods are that they are less time consuming and cheap. However, main disadvantage of MD is that final structure depends on initial frame and structure obtained from molecular docking depends on dimension of grid box and Cartesian coordinates. Therefore, both methods need to be performed several times to obtain atom accurate and reliable structures.

Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation

Abstract: The aim of this study was to assess the utility of inexpensive techniques in evaluating the interactions of risperidone (Ris) with different traditional π-acceptors, with subsequent application of the findings into a Ris pharmaceutical formulation with improved therapeutic properties. Molecular docking calculations were performed using Ris and its different charge-transfer complexes (CT) with picric acid (PA), 2,3-dichloro-5,6-dicyanop-benzoquinon (DDQ), tetracyanoquinodimethane (TCNQ), tetracyano ethylene (TCNE), tetrabromo-pquinon (BL), and tetrachloro-p-quinon (CL), as donors, and three receptors (serotonin, dopamine, and adrenergic) as acceptors to study the comparative interactions among them. To refine the docking results and further investigate the molecular processes of receptor–ligand interactions, a molecular dynamics simulation was run with output obtained from AutoDock Vina. Among all investigated complexes, the [(Ris) (PA)]-serotonin (CTcS) complex showed the highest binding energy. Molecular dynamics simulation of the 100 ns run revealed that both the Ris-serotonin (RisS) and CTcS complexes had a stable conformation; however, the CTcS complex was more stable.

DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6′-Diamino-1,1′,3,3′-tetramethyl-5,5′-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]

Abstract: Heterocyclic compounds, including pyrimidine derivatives, exhibit a broad variety of biological and pharmacological activities. In this paper, a previously synthesized novel pyrimidine molecule is proposed, and its pharmaceutical properties are investigated. Computational techniques such as the density functional theory, ADMET evaluation, and molecular docking were applied to elucidate the chemical nature, drug likeness and antibacterial function of molecule. The viewpoint of quantum chemical computations revealed that the molecule was relatively stable and has a high electrophilic nature. The contour maps of HOMO-LUMO and molecular electrostatic potential were analyzed to illustrate the charge density distributions that could be associated with the biological activity. Natural bond orbital (NBO) analysis revealed details about the interaction between donor and acceptor within the bond. Drug likeness and ADMET analysis showed that the molecule possesses the agents of safety and the effective combination therapy as pharmaceutical drug. The antimicrobial activity was investigated using molecular docking. The investigated molecule demonstrated a high affinity for binding within the active sites of antibacterial and antimalarial proteins. The high affinity of the antibacterial protein was proved by its low binding energy (−7.97 kcal/mol) and a low inhibition constant value (1.43 µM). The formation of four conventional hydrogen bonds in ligand–protein interactions confirmed the high stability of the resulting complexes. When compared to known standard drugs, the studied molecule displayed a remarkable antimalarial activity, as indicated by higher binding affinity (B.E. −5.86 kcal/mol & Ki = 50.23 M). The pre-selected molecule could be presented as a promising drug candidate for the development of novel antimicrobial agents.