DFT Study on the Electronic Properties, Spectroscopic Profile, and Biological Activity of 2‑Amino-5-trifluoromethyl-1,3,4-thiadiazole with Anticancer Properties
Singh, Isha, Al-Wahaibi, Lamya H, Srivastava, Ruchi, Prasad, Onkar, Pathak, Shilendra K, Kumar, Saurabh, Parveen, Shama, Banerjee, Monisha, El-Emam, Ali A, Sinha, Leena
Published in ACS omega (24.11.2020)
Published in ACS omega (24.11.2020)
Get full text
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‑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)
Get full text
Journal Article
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)
Get full text
Journal Article
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)
Get full text
Journal Article
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)
Get full text
Journal Article
Structural, spectroscopic (FT-IR, FT-Raman and UV) studies, HOMO–LUMO, NBO, NLO analysis and reactivity descriptors of 2,3 Difluoroaniline and 2,4-Difluoroaniline
Pathak, Shilendra K., Haress, Nadia G., El-Emam, Ali A., Srivastava, Ruchi, Prasad, Onkar, Sinha, Leena
Published in Journal of molecular structure (25.09.2014)
Published in Journal of molecular structure (25.09.2014)
Get full text
Journal Article
A Combined theoretical and experimental study of conformational and spectroscopic profile of 2-acetamido-5-aminopyridine
Pathak, Shilendra K., Srivastava, Ruchi, Sachan, Alok K., Prasad, Onkar, Sinha, Leena
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.05.2015)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (15.05.2015)
Get full text
Journal Article
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, Maha S., Alanazi, Amer M., Al-Abdullah, Ebtehal S., El-Emam, Ali A., Pathak, Shilendra K., Srivastava, Ruchi, Prasad, Onkar, Sinha, Leena
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.04.2015)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.04.2015)
Get full text
Journal Article
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, Alok K., Pathak, Shilendra K., Chand, Satish, Srivastava, Ruchi, Prasad, Onkar, Belaidi, Salah, Sinha, Leena
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (11.11.2014)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (11.11.2014)
Get full text
Journal Article
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)
Get full text
Journal 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, Abdul-Malek S., El-Emam, Ali A., Al-Deeb, Omar A., Prasad, Onkar, Pathak, Shilendra K., Srivastava, Ruchi, Sinha, Leena
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (24.04.2014)
Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (24.04.2014)
Get full text
Journal Article
Exploring QSARs of some benzenesulfonamides incorporating cyanoacrylamide moieties as a carbonic anhydrase inhibitors (specifically against tumor-associated isoforms IX and XII)
Alafeefy, Ahmed M., Abdel-Aziz, Hatem A., Carta, F., Supuran, Claudiu T., Pathak, Shilendra K., Prasad, Onkar, Sinha, Leena
Published in Journal of enzyme inhibition and medicinal chemistry (01.08.2015)
Published in Journal of enzyme inhibition and medicinal chemistry (01.08.2015)
Get full text
Journal Article
A combined experimental and theoretical DFT (B3LYP, CAM-B3LYP and M06-2X) study on electronic structure, hydrogen bonding, solvent effects and spectral features of methyl 1H-indol-5-carboxylate
Srivastava, Ruchi, Al-Omary, Fatmah A.M., El-Emam, Ali A., Pathak, Shilendra K., Karabacak, M., Narayan, Vijay, Chand, Satish, Prasad, Onkar, Sinha, Leena
Published in Journal of molecular structure (05.06.2017)
Published in Journal of molecular structure (05.06.2017)
Get full text
Journal Article
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)
Get full text
Journal Article
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)
Get full text
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)
Get full text
Published in ACS omega (18.06.2024)
Journal Article
First principle study of a potential bioactive molecule with tetrahydroisoquinoline, carbothiomide and adamantane scaffolds
Al-Shehri, Mona M., Al-Majed, Abdul-Rahman A., Aljohar, Haya I., El-Emam, Ali A., Pathak, Shilendra K., Sachan, Alok K., Prasad, Onkar, Sinha, Leena
Published in Journal of molecular structure (05.09.2017)
Published in Journal of molecular structure (05.09.2017)
Get full text
Journal Article