A Facile One-pot Four Component Synthesis of Symmetric 1,4-Dihydropyridine Derivatives using CaFe2O4 NPs as Heterogeneous Catalyst under Ultrasound Irradiation and Theoretical Studies as Potential Digestive Enzyme Inhibitors Anjaneyulu Bendi, N. Mujafarkani, G. B. Dharma Rao Journal of the Mexican Chemical Society, 2025 A fast and enormously efficient new-flanged symmetric 1,4-dihydropyridine analogs were synthesized by the one-pot four-component condensation reaction of substituted arylaldehyde, tert-butyl β-ketoester, (NH4)2CO3, and benzyl alcohol with p-substitution via transesterification followed by Hantzsch ester synthesis using robust and recyclable CaFe2O4 NPs as heterogeneous catalyst under ultrasonic irradiation. The synthesized compounds were well characterized, and the desired derivatives were studied for the quantum chemical computations using density functional theory (DFT) with Spartan software. On the other hand, the molecular docking experience of all compounds was performed to examine their efficacy against digestive enzymes α-amylase, pepsin, and trypsin and observed that the 1,4-dihydropyridine derivatives could be used as effective digestive enzyme inhibitors. Resumen. Se sintetizaron de forma rápida y altamente eficiente nuevos análogos simétricos de 1,4-dihidropiridina mediante una reacción de condensación en un solo recipiente y en cuatro componentes, utilizando arilaldehídos sustituidos, β-cetoéster tert-butilo, (NH₄)₂CO₃ y alcohol bencílico con sustitución en posición para a través de una transesterificación, seguida de una síntesis tipo éster de Hantzsch, empleando nanopartículas de CaFe₂O₄ robustas y reciclables como catalizador heterogéneo bajo irradiación ultrasónica. Los compuestos sintetizados fueron debidamente caracterizados, y los derivados obtenidos se estudiaron mediante cálculos químicos cuánticos usando la teoría del funcional de la densidad (DFT) con el software Spartan. Por otro lado, se realizó un estudio de acoplamiento molecular (docking) de todos los compuestos para evaluar su eficacia contra enzimas digestivas como α-amilasa, pepsina y tripsina, observándose que los derivados de 1,4-dihidropiridina podrían emplearse como inhibidores eficaces de enzimas digestivas.
Microwave-assisted synthesis of carbon nanodots from Bombax ceiba leaves for enhanced Tribo-corrosion resistance: An experimental and computational analysis A. Mushira Banu, B. Arifa Farzana, N. MujafarKani, Abhinay Thakur, K. Riaz Ahamed, Ashish Kumar Results in Surfaces and Interfaces, 2024 This study presents a novel method for synthesizing carbon nanodots (BC-CNDs) from Bombax ceiba leaf extract via microwave assistance, yielding cost-effective, biodegradable, and water-soluble nanomaterials. Spectroscopic analysis, including FT-IR, UV–Vis, and fluorescence emission spectrophotometry, revealed the distinctive characteristics of BC-CNDs. Additionally, an anti-corrosive coating (BC-CNDs-C) was formulated by blending BC-CNDs with a plasticizer and binder. Quantitative evaluation of BC-CNDs-C showed an impressive inhibitory rate of 92.55% against corrosion. Electrochemical measurements indicated a notable increase in polarization resistance (R p values: 1782.2 Ω cm 2 for P1 to 4778.3 Ω cm 2 for P4) and a decrease in corrosion current density (I corr values: 0.065 μA/cm 2 for P1 to 0.010 μA/cm 2 for P4) with the incorporation of BC-CNDs, highlighting their effectiveness in enhancing corrosion resistance. Additionally, structural analyses via scanning electron microscopy (SEM) and atomic force microscopy (AFM) confirmed the reliability of BC-CNDs-C as a corrosion barrier. This research contributes to the development of sustainable materials for corrosion protection, addressing corrosion-related challenges in various industrial applications. • Novel microwave-assisted synthesis of eco-friendly carbon nanodots. • BC-CNDs show impressive 92.55% corrosion inhibition rate. • Enhanced corrosion resistance with BC-CNDs in anti-corrosive coating. • Structural analysis confirms BC-CNDs-C as reliable corrosion barrier. • Sustainable solution for corrosion protection in diverse industries.
Polar solvation molecular dynamics, quantum reactivity (ELF, HOMO-LUMO, NBO) studies, spectroscopy (FT-IR, UV), and the antibiotic potential of carbazide derivative via in-silico molecular docking Nagoor Mujafarkani, Eze A. Adindu, Obinna C. Godfrey, Daniel C. Agurokpon, John A. Alawa, Michael O. Odey, Terkumbur E. Gber, Aniekan E. Owen, Abdul Gafoor Jafar Ahamed, Innocent Benjamin, Hitler Louis Zeitschrift Fur Physikalische Chemie, 2024 Recently, the treatment of bacterial infection has been very worrisome as a decline in antibiotic sensitivity is hitting a majority of the world population. Among many bacterial infection’s causing agents, Enterococcus species and Mycoplasma pneumonia are highly threatening because of their resistance to powerful antibiotics such as vancomycin, erythromycin, and azithromycin. Herein, effect of polar (DMSO, EtOH, MeOH, H2O) solvation on the quantum chemical parameters, molecular structure, spectroscopy, and the antimicrobial potential of p-phenylenediamine-thiosemicarbazide-formaldehyde (PTSF) terpolymer is presented within the framework of density functional theory (DFT), solvation molecular dynamics, and molecular docking approach. Herein, ethanol was keenly observed with the most insightful properties across all analyses specifically by its high energy gap (4.6344 eV) which accounted for the stability of compound. The molecular docking revealed the binding affinities for PSTF with respect to the best docking modes are −4.6 kcal/mol with LYS 288 and bond distance of 2.82 Å for 5V2M and −5.1 kcal/mol with ASN 770 at 2.27 Å, GLU 767 at 2.61 Å, ARG 777 at 3.69 Å, GLU 775 at 2.57 Å, and ALA 763 at 2.86 Å for 6rj1. From the result obtained, the studied compound has higher binding affinity at the active site of 6RJ1 than that of 5V2M. This suggests that PSTF has greater efficacy for inhibiting the growth of M. pneumoniae than vancomycin resistant Enterococcus faecalis. Hence, further in vitro and in vivo studies should delve into the more exploration of the reported ligand.
RESEARCH PROJECTS:
Research Project Fund received under Seed Money Grant from Jamal Innovation and Incubation Center (JIIC), Jamal Mohamed College (Autonomous), Tiruchirappalli. (2020-2021).
Granted Amount:
Title of the Project: Employing Batch Equilibrium Technique for the Removal of Heavy Metal Ions from Water using Chelating Terpolymer and Biological Evaluation of their Polychelates
RESEARCH OUTPUTS (PATENTS, SOFTWARE, PUBLICATIONS, PRODUCTS)
PATENTS GRANTED / PUBLISHED:
Granted
1. System for performing molecular modeling studies and density function theory calculations of new α-aminophosphonates with amlodipine as a potential inhibitor of the SARS-CoV-2 main protease
Granted on 25th August 2022 (Germany)
Application Number: 20 2022 103 216 5
Published
1. Nanomaterial composites for electrochemical detection of phenol - Published on 23rd July 2022 - Application Number: 202231042301
2. Method for manufacturing biodegradable polymeric nanoparticle drug - Published on 3rd August 2022 - Application Number: 202241044520
3. A Novel adsorbent material for the removal of heavy metals from industrial wastewater using chitosan and activated carbon nanoparticles
Published on 18th August 2023 - Application Number: 202341033798
4. Novel Copper Manganese doped Nickel Oxide Nanoparticle for targeted Antimicrobial and Anticancer Therapy
Published on 1st September 2023 - Application Number: 202341047155
