Parvin Kumar

Kurukshetra University

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Ashwani Kumar

Guru Jambheshwar University of Science and Technology

Jayant Sindhu

Chaudhary Charan Singh Haryana Agricultural University

Devender Singh

Maharshi Dayanand University

Sumit Kumar

Deenbandhu Chhotu Ram University of Science and Technology

Rajender Singh Malik

Deenbandhu Chhotu Ram University of Science and Technology

Anjli Hooda

Maharshi Dayanand University

Sohan Lal

Kurukshetra University

Anuj Dalal

Maharshi Dayanand University

Kapeesha Nehra

Maharshi Dayanand University

Rahul Singh

Banaras Hindu University

Cooperative Institutions

Kurukshetra University

Maharshi Dayanand University

Chaudhary Charan Singh Haryana Agricultural University

Guru Jambheshwar University of Science and Technology

University of Delhi

Central University of Haryana

Panjab University

Banaras Hindu University

National Institute of Technology Kurukshetra

Academy of Scientific and Innovative Research

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A simple and reliable QSPR model for prediction of chromatography retention indices of volatile organic compounds in peppers

RSC Advances (2024)

Shahin Ahmadi Shahram Lotfi Hamideh Hamzehali Parvin Kumar

A simple and reliable QSPR model for the retention indices (RIs) of 273 identified volatile organic compounds (VOCs) of different types of pepper was developed with CORAL software. The proposed theoretical model is applied to estimate the retention indices (RIs) of new VOCs.

Kovats retention index

Retention time

10.1039/d3ra07960k

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Citations (7)

1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione based ternary complexes of Eu(III): Synthesis, structural and luminescence investigations

Optical Materials (2024)

Sonia Redhu Devender Singh Anjli Hooda Anuj Dalal Komal Jakhar

Europium

Moiety

10.1016/j.optmat.2024.115348

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Citations (2)

Quantitative structure activity relationship studies of novel hydrazone derivatives as α-amylase inhibitors with index of ideality of correlation

Journal of Biomolecular Structure and Dynamics (2020)

Meenakshi Duhan Jayant Sindhu Parvin Kumar Meena Devi Rahul Singh

The present manuscript describes the synthesis, α-amylase inhibition, in silico studies and in-depth quantitative structure–activity relationship (QSAR) of a library of aroyl hydrazones based on benzothiazole skeleton. All the compounds of the developed library are characterized by various spectral techniques. α‐Amylase inhibitory potential of all compounds has been explored, where compound 7n exhibits remarkable α-amylase inhibition of 87.5% at 50 µg/mL. Robust QSAR models are made by using the balance of correlation method in CORAL software. The chemical structures at different concentration with optimal descriptors are represented by SMILES. A data set of 66 SMILES of 22 hydrazones at three distinct concentrations are prepared. The significance of the index of ideality of correlation (IIC) with applicability domain (AD) is also studied at depth. A QSAR model with best Rvalidation2 = 0.8587 for split 1 is considered as a leading model. The outliers and promoters of increase and decrease of endpoint are also extracted. The binding modes of the most active compound, that is, 7n in the active site of Aspergillus oryzae α-amylase (PDB ID: 7TAA) are also explored by in silico molecular docking studies. Compound 7n displays high resemblance in binding mode and pose with the standard drug acarbose. Molecular dynamics simulations performed on protein–ligand complex for 100 ns, the protein gets stabilised after 20 ns and remained below 2 Å for the remaining simulation. Moreover, the deviation observed in RMSF during simulation for each amino acid residue with respect to Cα carbon atom is insignificant.

Benzothiazole

Docking (animal)

Moiety

Aspergillus oryzae

Hydrazone

10.1080/07391102.2020.1863861

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Citations (39)

Synthesis of Some 4‐Quinolinyl Pyridines and their Antimicrobial and Docking Studies

Journal of Heterocyclic Chemistry (2017)

Ramesh Kumar Radhika Khanna Parvin Kumar Vikas Kumar Ramesh C. Kamboj

A series of some substituted diethyl 4‐(2‐chloroquinolin‐3‐yl)‐2,6‐dimethylpyridine‐3,5‐dicarboxylates has been synthesized from substituted diethyl4‐(2‐chloroquinolin‐3‐yl)‐1,4‐dihydro‐2,6‐dimethylpyridine‐3,5‐dicarboxylates (1,4‐DHPs) by treating the latter with SiO 2 –HNO 3 which proved to be a better oxidant in terms of product yield, reaction time, and cost. Further, these compounds were screened for their antimicrobial activity. All the diethyl 4‐(2‐chloroquinolin‐3‐yl)‐2,6‐dimethylpyridine‐3,5‐dicarboxylates exhibited more potent activities than the corresponding 1,4‐DHPs. Further, docking simulation of the most active and least active compounds 3e and 2e into Escherichia coli topoisomerase II DNA Gyrase B was also performed.

DHPS

Docking (animal)

10.1002/jhet.2876

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Citations (7)

α -amylase Inhibition and In Silico Studies of Novel Naphtho[2,3- d ]imidazole-4,9-Dione Linked N -acyl Hydrazones

Future Medicinal Chemistry (2023)

Meena Devi Parvin Kumar Rahul Singh Jayant Sindhu Ashwani Kumar

Aim: To enrich the pool of α-amylase inhibitors to manage Type 2 diabetes. Methods: Synthesis, conformational study, α-amylase inhibitory action and various in silico studies of novel N'-(arylbenzylidene)-2-(4,9-dioxo-4,9-dihydro-1H-naphtho[2,3-d]imidazol-1-yl)acetohydrazides carried out. Results: Compound H6 demonstrated the highest activity (IC50 = 0.0437 μmol mL-1) among the tested compounds. Structure–activity relationship study suggested that variable substitution at the aryl ring has a pivotal role in determining the inhibitory action of tested compounds. Docking simulations of the most active compound (H6) confirmed its interaction potential with active site residues of A. oryzae α-amylase. The root-mean-square deviation fluctuations substantiated the stability of protein–ligand complex. Absorption, distribution, metabolism and excretion prediction revealed optimal values for absorption, distribution, metabolism and excretion parameters. Conclusion: The developed molecules could be beneficial for the development of novel α-amylase inhibitors to treat Type 2 diabetes.

Imidazole

10.4155/fmc-2023-0158

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Citations (5)

N-donor auxiliary ligand-based terbium (III) β-diketonates: Preparation and photophysical studies

Journal of Luminescence (2023)

Anjli Hooda Devender Singh Anuj Dalal Kapeesha Nehra Sumit Kumar

Terbium

HOMO/LUMO

Proton NMR

Bipyridine

10.1016/j.jlumin.2023.119828

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Citations (17)

Rosiglitazone Metabolism: A Molecular modeling study using PM6 Model

HAL (Le Centre pour la Communication Scientifique Directe) (2010)

Ashwani Kumar Sahil Kumar Sandeep Jain Parvin Kumar

Molecular Modelling studies based on molecular mechanics and semi-empirical methods have been carried out for RGT and its metabolites in order to gain insight into excretion, reactivity and toxic effects of RGT. All metabolites are kinetically labile as indicated by LUMO-HOMO energy difference. The molecular modelling analysis shows that M4 and M10 metabolites are readily excreted in urine as their calculated solvation energy is highest.Further, it is found that M1 metabolite might be responsible for edema as it contains acidic group which can form salt bridge with Arg 120 of COX-1.All the metabolites are more reactive than RGT towards nucleophilic attack as indicated by lowest electron affinity of RGT. M13 has the highest HOMO (lowest ionization potential) energy so it will be most susceptible towards electrophilic attack. M1 possesses highest ionization potential in both gaseous as well as aqueous phase.

Rosiglitazone

Source

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Synthesis, molecular docking and QSAR study of thiazole clubbed pyrazole hybrid as α-amylase inhibitor

Journal of Biomolecular Structure and Dynamics (2019)

Meenakshi Duhan Rahul Singh Meena Devi Jayant Sindhu Rimpy Bhatia

In search of potent α-amylase inhibitors, herein we report the synthesis, molecular docking and QSAR study of some thiazole clubbed pyrazole hybrids (TCPH) i.e., 1-((1-phenyl-3-aryl-1H-pyrazole-4-yl)methylene)-2-(4-arylthiazole-2-yl)hydrazine (4a–4r) as an α-amylase inhibitors. Among the different analogues, compounds 4g and 4h were found to be most potent at 50 µg/mL with 89.15% and 88.42% of inhibition. The Monte Carlo optimisation method was applied to build robust QSAR models for the prediction of percentage inhibition of TCPH at different concentration with various statistical parameters. The Simplified Molecular Input Line Entry System (SMILES) was applied to symbolise the molecular structure, descriptor calculation and model development. The role of the index of ideality correlation (IIC) was also studied which revealed a model for split 3 as a leading model with best R2 i.e., 0.9198. The compound 4l at different concentration (TCPH11, TCPH29 and TCPH47) was outside the applicability domain (AD) for the developed QSAR models for split 4 only. The SMILES attributes at three different concentrations were also detected. These attributes are the promoters of percentage increase/decrease in inhibition efficiency of the inhibitors. The docking simulation of most active compounds (4g and 4h) were performed within the active site of Aspergillus oryzae α-amylase (PDB ID: 7TAA) to analyse the binding conformation and interactions responsible for their activity. As a result, it was found that the binding interactions found between 4g, 4h and α-amylase were similar to those responsible for α-amylase inhibition by acarbose.Communicated by Ramaswamy H. Sarma

Pyrazole

Thiazole

Docking (animal)

10.1080/07391102.2019.1704885

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Citations (63)

Red emissive β-diketonate Ln(III) complexes for displays: Preparation, spectroscopic and optical investigations

Optik (2023)

Anuj Dalal Kapeesha Nehra Anjli Hooda Pawan Kumar Devender Singh

10.1016/j.ijleo.2023.170648

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Citations (15)