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‑3H‑1,2,4-triazole-3-thione as a Potential COX Inhibitor
Al-Wahaibi, Lamya H., El-Emam, Ali A., S. M. Abdelbaky, Mohammed, Garcia-Granda, Santiago, Maurya, Anushree, Pal, Mamta, Siddiqui, Zohra, Shukla, Raj, Pathak, Shilendra K., Srivastava, Ruchi, Shukla, Vikas K., Prasad, Onkar, Sinha, Leena
Published in ACS omega (18.06.2024)
Published in ACS omega (18.06.2024)
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Experimental and theoretical DFT (B3LYP, X3LYP, CAM-B3LYP and M06-2X) study on electronic structure, spectral features, hydrogen bonding and solvent effects of 4-methylthiadiazole-5-carboxylic acid
Singh, Isha, El-Emam, Ali A., Pathak, Shilendra K., Srivastava, Ruchi, Shukla, Vikas K., Prasad, Onkar, Sinha, Leena
Published in Molecular simulation (02.09.2019)
Published in Molecular simulation (02.09.2019)
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A comprehensive analysis of the spectroscopic and drug-like properties of dimethyl 5-hydroxybenzene-1,3-dicarboxylate: insights from DFT and MD simulations
Pal, Mamta, Maurya, Anushree, Shukla, Raj, Siddiqui, Zohra, Pathak, Shilendra Kumar, Srivastava, Ruchi, Shukla, Vikas K., Prasad, Onkar, Sinha, Leena
Published in Molecular simulation (12.10.2024)
Published in Molecular simulation (12.10.2024)
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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
Singh, Isha, Srivastava, Ruchi, Shukla, Vikas K., Pathak, Shilendra K., Burman, Tanay, Al-Mutairi, Aamal A., El-Emam, Ali A., Prasad, Onkar, Sinha, Leena
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.11.2022)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.11.2022)
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FT-IR, FT-Raman, NMR, UV and quantum chemical studies on monomeric and dimeric conformations of 3,5-dimethyl-4-methoxybenzoic acid
Karabacak, Mehmet, Sinha, Leena, Prasad, Onkar, Asiri, Abdullah M., Cinar, Mehmet, Shukla, Vikas K.
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.04.2014)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.04.2014)
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Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent
Abdelrazeq, Alaa S., Ghabbour, Hazem A., Al-Wahaibi, Lamya H., Abdelbaky, Mohammed S. M., Garcia-Granda, Santiago, El-Emam, Ali A., Pathak, Shilendra K., Srivastava, Ruchi, Maurya, Anushree, Shukla, Vikas K., Prasad, Onkar, Sinha, Leena
Published in Polycyclic aromatic compounds (20.04.2024)
Published in Polycyclic aromatic compounds (20.04.2024)
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Study on molecular structure, spectroscopic behavior, NBO, and NLO analysis of 3-methylbezothiazole-2-thione
Chand, Satish, Al-Omary, Fatmah A.M., El-Emam, Ali A., Shukla, Vikas K., Prasad, Onkar, Sinha, Leena
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.07.2015)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.07.2015)
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Conformational search, spectral analysis and electronic properties of 5-(4-Pyridinyl)-1,3,4-thiadiazol-2-amine
Shukla, Vikas K., Al-Alshaikh, Monirah A., El-Emam, Ali A., Sachan, Alok K., Srivastava, Ruchi, Prasad, Onkar, Sinha, Leena
Published in Journal of molecular structure (15.03.2016)
Published in Journal of molecular structure (15.03.2016)
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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
Shukla, Vikas K., Al-Abdullah, Ebtehal S., El-Emam, Ali A., Sachan, Alok K., Pathak, Shilendra K., Kumar, Amarendra, Prasad, Onkar, Bishnoi, Abha, Sinha, Leena
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (10.12.2014)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (10.12.2014)
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Synthesis, Spectroscopic Analysis, Molecular Docking, Molecular Dynamics Simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3 H -1,2,4-Triazole-3-Thione, a Potential Anti-proliferative Agent
Abdelrazeq, Alaa S., Ghabbour, Hazem A., Al-Wahaibi, Lamya H., Abdelbaky, Mohammed S. M., Garcia-Granda, Santiago, El-Emam, Ali A., Pathak, Shilendra K., Srivastava, Ruchi, Maurya, Anushree, Shukla, Vikas K., Prasad, Onkar, Sinha, Leena
Published in Polycyclic aromatic compounds (20.04.2024)
Published in Polycyclic aromatic compounds (20.04.2024)
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Prediction of molecular properties and spectroscopic profile of Riluzole with different functionals (B3LYP, M06-2X, MPWLYP): A combined theoretical and experimental study
Shukla, Vikas K., Sachan, Alok K., Pathak, Shilendra K., Srivastava, Ruchi, Prasad, Onkar, Sinha, Leena
Published in Journal of molecular structure (15.02.2016)
Published in Journal of molecular structure (15.02.2016)
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Journal Article
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 H -1,2,4-triazole-3-thione as a Potential COX Inhibitor
Al-Wahaibi, Lamya H, El-Emam, Ali A, S M Abdelbaky, Mohammed, Garcia-Granda, Santiago, Maurya, Anushree, Pal, Mamta, Siddiqui, Zohra, Shukla, Raj, Pathak, Shilendra K, Srivastava, Ruchi, Shukla, Vikas K, Prasad, Onkar, Sinha, Leena
Published in ACS omega (18.06.2024)
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Published in ACS omega (18.06.2024)
Journal Article
Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate
Cinar, Mehmet, Karabacak, Mehmet, Chand, Satish, Shukla, Vikas K., Sinha, Leena, Prasad, Onkar, Singh, Manoj Pratap, Asiri, Abdullah M.
Published in Journal of molecular structure (05.05.2015)
Published in Journal of molecular structure (05.05.2015)
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