Search Results - "Joshi, Bhawani Datt"

The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular docking studies of isococculidine by Chaudhary, Tarun, Kumar Chaudhary, Manoj, Jain, Sudha, Tandon, Poonam, Datt Joshi, Bhawani

“…[Display omitted] •Non-covalent interactions are studied in terms of the RDG graph.•FT-IR and FT-Raman spectra were used to conduct the vibrational…”
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Theoretical study on molecular stability, reactivity, and drug potential of cirsilineol from DFT and molecular docking methods by Paneru, Tirth Raj, Chaudhary, Manoj Kumar, Tandon, Poonam, Chaudhary, Tarun, Joshi, Bhawani Datt

“…•Geometry optimization and conformational analysis of cirsilineol have been performed.•AIM study and NCI analysis have been carried out.•Molecular stability…”
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Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach by Chaudhary, Manoj Kumar, Chaudhary, Tarun, Joshi, Bhawani Datt

“…The aim of this study to explore the spectroscopic behavior of carisoprodol in terms of simulated spectra (IR and Raman).. The intramolecular H-bond of the…”
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NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide by Joshi, Bhawani Datt, Chaudhary, Manoj Kumar

“…In this paper, natural bond orbital (NBO) analysis, nonlinear optical and the thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide have been…”
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Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory by Khadka, Jang Bahadur, Joshi, Bhawani Datt

“…Because of their wide applications in human or animal medicine, the natural products have been the subject of investigation. Aristolochic acids (AAs)…”
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Structure, MESP and HOMO-LUMO study of 10-Acetyl- 10H-phenothiazine 5-oxide using vibrational spectroscopy and quantum chemical methods by Joshi, Bhawani Datt, Tandon, Poonam, Jain, Sudha

“…In this communication, we have presented the geometry optimization, complete vibrational study with potential energy distribution (PED) and frontier orbital…”
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Molecular characterization of yohimbine hydrochloride using vibrational spectroscopy and quantum chemical calculations by Joshi, Bhawani Datt, Tandon, Poonam, Jain, Sudha

“…In this work, we have performed the extraction of yohimbine hydrochloride (C21H27ClN2O3) (YHCl). The optimized geometry, total energy, potential energy surface…”
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Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach by Chaudhary, Manoj Kumar, Srivastava, Anubha, Singh, Keshav Kumar, Tandon, Poonam, Joshi, Bhawani Datt

“…[Display omitted] •Geometry optimization and conformational studies of frovatriptan have been performed.•Local and global reactivity descriptors of…”
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Computational evaluation on molecular stability and binding affinity of methyldopa against Lysine-specific demethylase 4D Enzyme through quantum chemical computations and molecular docking analysis by Chaudhary, Tarun, Karthick, T., Chaudhary, Manoj Kumar, Tandon, Poonam, Joshi, Bhawani Datt

“…•Intra and intermolecular interactions are studied from AIM and NCI approach.•NBO analysis has been performed to find the stability of…”
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Spectroscopic (FT-IR, Raman) analysis and computational study on conformational geometry, AIM and biological activity of cephalexin from DFT and molecular docking approach by Chaudhary, Tarun, Chaudhary, Manoj Kumar, Joshi, Bhawani Datt, de Santana, Maria Silmara Alves, Ayala, Alejandro Pedro

“…•The conformational analysis and geometry optimization have been performed.•FT-IR and Raman spectra have been compared with the simulated spectra.•Global and…”
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Cocrystal screening of benznidazole based on electronic transition, molecular reactivity, hydrogen bonding, and stability by Paneru, Tirth Raj, Chaudhary, Manoj Kumar, Joshi, Bhawani Datt, Tandon, Poonam

“…Context Screening of cocrystals of active pharmaceutical ingredients is important in the development of pharmaceutical compounds because it improves…”
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Molecular structure and quantum descriptors of cefradine by using vibrational spectroscopy (IR and Raman), NBO, AIM, chemical reactivity and molecular docking by Chaudhary, Manoj Kumar, Karthick, T., Joshi, Bhawani Datt, Prajapati, Preeti, de Santana, Maria Silmara Alves, Ayala, Alejandro Pedro, Reeda, V.S. Jeba, Tandon, Poonam

“…This study aims to investigate the structural and vibrational features of cefradine (the first-generation cephalosporin antibiotic) based on spectroscopic…”
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Molecular interactions and vibrational properties of ricobendazole: Insights from quantum chemical calculation and spectroscopic methods by Chaudhary, Manoj Kumar, Prajapati, Preeti, Srivastava, Karnica, Silva, Keilla Façanha, Joshi, Bhawani Datt, Tandon, Poonam, Ayala, Alejandro Pedro

“…•Geometry optimization and conformational study of ricobendazole were performed.•Vibrational frequency assignments along with PED calculation have been…”
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Simulated spectra (IR and Raman), NLO, AIM and molecular docking of carisoprodol from DFT approach by Manoj Kumar Chaudhary, Tarun Chaudhary, Bhawani Datt Joshi

“…The aim of this study to explore the spectroscopic behavior of carisoprodol in terms of simulated spectra (IR and Raman). The intramolecular H-bond of the…”
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A combined experimental (IR, Raman and UV–Vis) and quantum chemical study of canadine by Joshi, Bhawani Datt, Srivastava, Anubha, Tandon, Poonam, Jain, Sudha, Ayala, A.P.

“…Plant based natural products cover a major sector of the medicinal field, as such focus on plant research has been increased all over the world. As an attempt…”
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Molecular structure, vibrational spectra and HOMO, LUMO analysis of yohimbine hydrochloride by density functional theory and ab initio Hartree–Fock calculations by Joshi, Bhawani Datt, Srivastava, Anubha, Tandon, Poonam, Jain, Sudha

“…In this work, we report a combined experimental and theoretical study on molecular structure, electronic and vibrational spectra with HOMO–LUMO analysis of a…”
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NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide by Bhawani Datt Joshi, Manoj Kumar Chaudhary

“…In this paper, natural bond orbital (NBO) analysis, nonlinear optical and the thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide have been…”
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Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid–Corlumine by Mishra, Rashmi, Joshi, Bhawani Datt, Srivastava, Anubha, Tandon, Poonam, Jain, Sudha

“…[Display omitted] •Spectral properties of alkaloid COR were revealed employing FT-IR and FT-Raman.•Theoretical computations were performed and compared with…”
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Spectroscopic and quantum chemical study of an alkaloid aristolochic acid I by Joshi, Bhawani Datt, Srivastava, Anubha, Gupta, Vineet, Tandon, Poonam, Jain, Sudha

“…[Display omitted] •FT-IR and Raman data were recorded and computed with the theoretical results.•Computations were performed for monomer and the dimer of AA…”
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Quantum chemical studies of structural, vibrational, NBO and hyperpolarizability of ondansetron hydrochloride by Joshi, Bhawani Datt, Mishra, Rashmi, Tandon, Poonam, Oliveira, Alcemira Conceição, Ayala, Alejandro Pedro

“…•FT-IR and FT-Raman spectra were recorded and compared with the theoretical results.•The theoretical calculations were made using HF/DFT/B3LYP/6-311++G(d,p)…”
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