Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Additional filters

Article Language

Species

Sex

Age

Other

Search Results

135 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Publication Date timeline is not available.
Page 1
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 LH, El-Emam AA, S M Abdelbaky M, Garcia-Granda S, Maurya A, Pal M, Siddiqui Z, Shukla R, Pathak SK, Srivastava R, Shukla VK, Prasad O, Sinha L. Al-Wahaibi LH, et al. Among authors: pathak sk. ACS Omega. 2024 Jun 5;9(24):26651-26672. doi: 10.1021/acsomega.4c03512. eCollection 2024 Jun 18. ACS Omega. 2024. PMID: 38911725 Free PMC article.
DFT Study on the Electronic Properties, Spectroscopic Profile, and Biological Activity of 2-Amino-5-trifluoromethyl-1,3,4-thiadiazole with Anticancer Properties.
Singh I, Al-Wahaibi LH, Srivastava R, Prasad O, Pathak SK, Kumar S, Parveen S, Banerjee M, El-Emam AA, Sinha L. Singh I, et al. Among authors: pathak sk. ACS Omega. 2020 Nov 13;5(46):30073-30087. doi: 10.1021/acsomega.0c04474. eCollection 2020 Nov 24. ACS Omega. 2020. PMID: 33251442 Free PMC article.
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.
Al-Tamimi AM, El-Emam AA, Al-Deeb OA, Prasad O, Pathak SK, Srivastava R, Sinha L. Al-Tamimi AM, et al. Among authors: pathak sk. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:108-23. doi: 10.1016/j.saa.2013.12.103. Epub 2014 Jan 7. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24468983
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 VK, Al-Abdullah ES, El-Emam AA, Sachan AK, Pathak SK, Kumar A, Prasad O, Bishnoi A, Sinha L. Shukla VK, et al. Among authors: pathak sk. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:626-38. doi: 10.1016/j.saa.2014.06.043. Epub 2014 Jun 14. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24996206
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.
Almutairi MS, Alanazi AM, Al-Abdullah ES, El-Emam AA, Pathak SK, Srivastava R, Prasad O, Sinha L. Almutairi MS, et al. Among authors: pathak sk. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Apr 5;140:1-14. doi: 10.1016/j.saa.2014.12.064. Epub 2014 Dec 30. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25579797
Spectroscopic, electronic structure, molecular docking, and molecular dynamics simulation study of 7-Trifluoromethyl-1H-indole-2-carboxylic acid as an aromatase inhibitor.
Singh I, Srivastava R, Shukla VK, Pathak SK, Burman T, Al-Mutairi AA, El-Emam AA, Prasad O, Sinha L. Singh I, et al. Among authors: pathak sk. Spectrochim Acta A Mol Biomol Spectrosc. 2022 Nov 5;280:121530. doi: 10.1016/j.saa.2022.121530. Epub 2022 Jun 20. Spectrochim Acta A Mol Biomol Spectrosc. 2022. PMID: 35752037
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.
Sachan AK, Pathak SK, Chand S, Srivastava R, Prasad O, Belaidi S, Sinha L. Sachan AK, et al. Among authors: pathak sk. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Nov 11;132:568-81. doi: 10.1016/j.saa.2014.05.011. Epub 2014 May 15. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24892536
FT-IR, FT-Raman and UV spectroscopic investigation, electronic properties, electric moments, and NBO analysis of anethole using quantum chemical calculations.
Sinha L, Prasad O, Chand S, Sachan AK, Pathak SK, Shukla VK, Karabacak M, Asiri AM. Sinha L, et al. Among authors: pathak sk. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:165-77. doi: 10.1016/j.saa.2014.05.034. Epub 2014 May 27. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24934975
Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies.
Srivastava R, Sinha L, Karabacak M, Prasad O, Pathak SK, Asiri AM, Cinar M. Srivastava R, et al. Among authors: pathak sk. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt C:1205-15. doi: 10.1016/j.saa.2014.09.091. Epub 2014 Sep 30. Spectrochim Acta A Mol Biomol Spectrosc. 2015. PMID: 25448982
135 results