Publications by authors named "Shilendra K Pathak"

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A Novel Pyridopyrimidine Derivative as a Potential Breast Cancer Agent: DFT, Docking, MD Simulation, and Cytotoxic Studies.
Anushree Maurya, Lamya H Al-Wahaibi, Mamta Pal, Raj Shukla, Zohra Siddiqui, Shilendra K Pathak

Chem Biodivers· December 2025

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Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5-(Adamantan-1-yl)-4-butyl-2,4-dihydro-3-1,2,4-triazole-3-thione as a Potential COX Inhibitor.
Lamya H Al-Wahaibi, Ali A El-Emam, Mohammed S M Abdelbaky, Santiago Garcia-Granda, Anushree Maurya, Shilendra K Pathak

ACS Omega· June 2024

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Spectroscopic, electronic structure, molecular docking, and molecular dynamics simulation study of 7-Trifluoromethyl-1H-indole-2-carboxylic acid as an aromatase inhibitor.
Isha Singh, Ruchi Srivastava, Vikas K Shukla, Shilendra K Pathak, Tanay Burman

Spectrochim Acta A Mol Biomol Spectrosc· November 2022

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DFT Study on the Electronic Properties, Spectroscopic Profile, and Biological Activity of 2-Amino-5-trifluoromethyl-1,3,4-thiadiazole with Anticancer Properties.
Isha Singh, Lamya H Al-Wahaibi, Ruchi Srivastava, Onkar Prasad, Shilendra K Pathak

ACS Omega· November 2020

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Exploring QSARs of some benzenesulfonamides incorporating cyanoacrylamide moieties as a carbonic anhydrase inhibitors (specifically against tumor-associated isoforms IX and XII).
Ahmed M Alafeefy, Hatem A Abdel-Aziz, F Carta, Claudiu T Supuran, Shilendra K Pathak

J Enzyme Inhib Med Chem· April 2016

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A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine.
Shilendra K Pathak, Ruchi Srivastava, Alok K Sachan, Onkar Prasad, Leena Sinha

Spectrochim Acta A Mol Biomol Spectrosc· May 2015

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FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine.
Maha S Almutairi, Amer M Alanazi, Ebtehal S Al-Abdullah, Ali A El-Emam, Shilendra K Pathak

Spectrochim Acta A Mol Biomol Spectrosc· April 2015

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Spectroscopic (FT-IR, FT-Raman, and UV-visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole.
Vikas K Shukla, Ebtehal S Al-Abdullah, Ali A El-Emam, Alok K Sachan, Shilendra K Pathak

Spectrochim Acta A Mol Biomol Spectrosc· December 2014

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Molecular structure, vibrational and electronic properties of 4-Phenyl-3H-1,3-thiazol-2-ol using density functional theory and comparison of drug efficacy of keto and enol forms by QSAR analysis.
Alok K Sachan, Shilendra K Pathak, Satish Chand, Ruchi Srivastava, Onkar Prasad

Spectrochim Acta A Mol Biomol Spectrosc· November 2014

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Structural and spectroscopic characterization of a novel potential anti-inflammatory agent 3-(adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)thione by first principle calculations.
Abdul-Malek S Al-Tamimi, Ali A El-Emam, Omar A Al-Deeb, Onkar Prasad, Shilendra K Pathak

Spectrochim Acta A Mol Biomol Spectrosc· April 2014

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