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Article ; Online: Field-based 3D-QSAR for tyrosine protein kinase JAK-2 inhibitors.

Andole, Sowmya / Thumma, Gouthami / Alavala, Rajasekhar Reddy / Gangarapu, Kiran

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–13

Abstract: The present work aimed to develop a Field-based 3D-QSAR model with existing JAK-2 inhibitors. The JAK-STAT pathway is known to play a role in the development of autoimmune diseases, including rheumatoid arthritis, ulcerative colitis, and Crohn's disease. ...

Abstract	The present work aimed to develop a Field-based 3D-QSAR model with existing JAK-2 inhibitors. The JAK-STAT pathway is known to play a role in the development of autoimmune diseases, including rheumatoid arthritis, ulcerative colitis, and Crohn's disease. Dysregulation of JAK-STAT is also linked to the development of myelofibrosis and other myeloproliferative diseases. JAK antagonists can be used in many areas of medicine. There are many compounds that already show inhibition of Jak-2. We have developed a Field-based 3D QSAR model which showed good correlation values (
Language	English
Publishing date	2023-07-06
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2226723
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Article ; Online: Development and validation of ultra performance liquid chromatography-tandem mass spectrometry method for the simultaneous estimation of dolutegravir, lamivudine and tenofovir in bulk and tablet dosage form.

Veerareddy, Vyshali / Dodda, Sireesha / Gangarapu, Kiran

European journal of mass spectrometry (Chichester, England)

2021 Volume 27, Issue 6, Page(s) 249–255

Abstract: A simple, selective and rapid ultra performance liquid chromatography-tandem mass spectrometry method was developed and validated for the simultaneous estimation of dolutegravir, lamivudine and tenofovir in bulk and tablet dosage form. Chromatographic ... ...

Abstract	A simple, selective and rapid ultra performance liquid chromatography-tandem mass spectrometry method was developed and validated for the simultaneous estimation of dolutegravir, lamivudine and tenofovir in bulk and tablet dosage form. Chromatographic separation was attained on Acquity Ethylene Bridged Hybrid (BEH) C18 column (50 × 2.1 mm, 3.5 µm), using a mixture of acetonitrile and 0.1% formic acid in water (60:40, v/v) as a mobile phase at a flow rate of 0.12 mL/min. The total run time of analysis was 3.5 min. The analytes were detected using tandem mass spectrometry, operating in positive ionization and multiple reaction monitoring modes. The method's linearity was determined to be in the range of 10-150 ng/mL with
MeSH term(s)	Chromatography, High Pressure Liquid/methods ; Chromatography, Liquid ; Heterocyclic Compounds, 3-Ring ; Lamivudine ; Oxazines ; Piperazines ; Pyridones ; Tablets ; Tandem Mass Spectrometry/methods ; Tenofovir
Chemical Substances	Heterocyclic Compounds, 3-Ring ; Oxazines ; Piperazines ; Pyridones ; Tablets ; Lamivudine (2T8Q726O95) ; Tenofovir (99YXE507IL) ; dolutegravir (DKO1W9H7M1)
Language	English
Publishing date	2021-12-01
Publishing country	England
Document type	Journal Article
ISSN	1751-6838
ISSN (online)	1751-6838
DOI	10.1177/14690667211058564
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Article: Correction to: Ocimum Sanctum Linn: A Potential Adjunct Therapy for Hyperhomocysteinemia-Induced Vascular Dementia.

Pasangulapati, Jagadeesh Prasad / Ravula, Arun Reddy / Kanala, Dinesh Reddy / Boyina, Shanmukhi / Gangarapu, Kiran / Boyina, Hemanth Kumar

Advances in experimental medicine and biology

2021 Volume 1195, Page(s) C1

Language	English
Publishing date	2021-01-07
Publishing country	United States
Document type	Journal Article ; Published Erratum
ISSN	2214-8019 ; 0065-2598
ISSN (online)	2214-8019
ISSN	0065-2598
DOI	10.1007/978-3-030-32633-3_34
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Book ; Online ; Thesis: Development if Isatin as CNS agents

Gangarapu, Kiran

anticonvulsant activity

(Anchor Compact)

2014

Author's details	Kiran Gangarapu
Series title	Anchor Compact
Language	English
Size	Online-Ressource (49 S.), graph. Darst.
Publisher	Anchor Academic Publ
Publishing place	Hamburg
Document type	Book ; Online ; Thesis
Thesis / German Habilitation thesis	2013 u.d.T.: Gangarapu, Kiran: Synthesis of new isatin derivatives for possible CNS activity--Zugl.: Masterarbeit, 2013
ISBN	9783954892792 ; 3954892790
Database	Former special subject collection: coastal and deep sea fishing

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Article: 3D QSAR based Virtual Screening of Flavonoids as Acetylcholinesterase Inhibitors.

Andole, Sowmya / Sd, Husna / Sudhula, Srija / Vislavath, Lavanya / Boyina, Hemanth Kumar / Gangarapu, Kiran / Bakshi, Vasudha / Devarakonda, Krishna Prasad

Advances in experimental medicine and biology

2023 Volume 1424, Page(s) 233–240

Abstract: In an attempt to develop therapeutic agents to treat Alzheimer's disease, a series of flavonoid analogues were collected, which already had established acetylcholinesterase (AChE) enzyme inhibition activity. For each molecule we also collected biological ...

Abstract	In an attempt to develop therapeutic agents to treat Alzheimer's disease, a series of flavonoid analogues were collected, which already had established acetylcholinesterase (AChE) enzyme inhibition activity. For each molecule we also collected biological activity data (Ki). Then, 3D-QSAR (quantitative structure-activity relationship model) was developed which showed acceptable predictive and descriptive capability as represented by standard statistical parameters r2 and q2. This SAR data can explain the key descriptors which can be related to AChE inhibitory activity. Using the QSAR model, pharmacophores were developed based on which, virtual screening was done and a dataset was obtained which loaded as a prediction set to fit the developed QSAR model. Top 10 compounds fitting the QSAR model were subjected to molecular docking. CHEMBL1718051 was found to be the lead compound. This study is offering an example of a computationally-driven tool for prioritisation and discovery of probable AChE inhibitors. Further, in vivo and in vitro testing will show its therapeutic potential.
MeSH term(s)	Cholinesterase Inhibitors/pharmacology ; Cholinesterase Inhibitors/therapeutic use ; Quantitative Structure-Activity Relationship ; Flavonoids/pharmacology ; Molecular Docking Simulation ; Acetylcholinesterase/metabolism
Chemical Substances	Cholinesterase Inhibitors ; Flavonoids ; Acetylcholinesterase (EC 3.1.1.7)
Language	English
Publishing date	2023-07-24
Publishing country	United States
Document type	Journal Article
ZDB-ID	410187-X
ISSN	0065-2598
ISSN	0065-2598
DOI	10.1007/978-3-031-31982-2_26
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Zs.A 3192: Show issues			Location: Je nach Verfügbarkeit (siehe Angabe bei Bestand) bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular Jg. 1995 - 2021: Lesesall (2.OG) ab Jg. 2022: Lesesaal (EG)
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Article ; Online: Design, One Pot Synthesis and Molecular Docking Studies of Substituted-1H-Pyrido[2,1-b] Quinazolines as Apoptosis-Inducing Anticancer Agents.

Bathula, Raju / Satla, Shobha Rani / Kyatham, Ramadevi / Gangarapu, Kiran

Asian Pacific journal of cancer prevention : APJCP

2020 Volume 21, Issue 2, Page(s) 411–421

Abstract: Objective: The present study focused to build pyridine and quinazoline rings in a single molecule and designed a new fused Pyrido[2,1-b] quinazoline to have a better pharmacological activity.: Material and methods: A three component, one-pot ... ...

Abstract	Objective: The present study focused to build pyridine and quinazoline rings in a single molecule and designed a new fused Pyrido[2,1-b] quinazoline to have a better pharmacological activity. Material and methods: A three component, one-pot synthesis of substituted-1H-Pyrido[2,1-b] quinazoline derivatives has been described by conventional and microwave synthesis using triflic acid as catalyst. These compounds were screened for in vitro cytotoxic activity against the panel of cancer cell lines A549, NCI-H460, HT-29, HCT-15, DU-145, and HFL. Results: Among the tested compounds, 11-(1-benzyl-1H-indol-3-y1)-2, 3, 4, 11-tetrahydro-1H-pyrido[2,1-b] quinazoline (4i) showed most potent cytotoxicity against A549 and NCI-H460 lung cancer cell lines with IC50 values 4.57±0.25 and 5.53±0.49 µM, respectively. Moreover, compound 4i was found to be most potent considerable cell growth inhibition with GI50 values of 2.70±0.18 and 3.24±0.40 µM against A549 and NCI-H460 cell lines, respectively. In addition, induction of apoptosis for compound 4i on A549 was investigated by morphological changes, Acridine orange/ethidium bromide (AO/EB) and DAPI staining. Furthermore, a strong anti-clonogenic effect of compound 4i on lung cancer cells was observed. The flow cytometric analysis investigation reveals that compound 4i arrests the A549 cancer cell lines at the G0/G1 phase of the cell cycle. Molecular docking were also performed on 4i, 4j, and erlotinib to predict the binding mode towards the EGFR kinase (PDB code: 1M17) and the compounds have displayed similar interactions and compared with erlotinib. Conclusion: Overall, these findings could suggest that the compound 4i would be an ideal lead as an anticancer agent.
MeSH term(s)	A549 Cells ; Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/pharmacology ; Apoptosis/drug effects ; Cell Line, Tumor/drug effects ; Cell Proliferation/drug effects ; Drug Screening Assays, Antitumor ; HT29 Cells ; Humans ; In Vitro Techniques ; Inhibitory Concentration 50 ; Molecular Docking Simulation ; Pyridines/chemical synthesis ; Pyridines/pharmacology ; Quinazolines/chemical synthesis ; Quinazolines/pharmacology
Chemical Substances	Antineoplastic Agents ; Pyridines ; Quinazolines
Language	English
Publishing date	2020-02-01
Publishing country	Thailand
Document type	Journal Article
ZDB-ID	2218955-5
ISSN	2476-762X ; 1513-7368
ISSN (online)	2476-762X
ISSN	1513-7368
DOI	10.31557/APJCP.2020.21.2.411
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Article: Insilico Screening of Pentacyclic Triterpenoids against Vascular Dementia Target's.

Roja, Rathna / Kalakotla, Shanker / Ravula, Arun Reddy / Boyina, Hemanth Kumar / Navanita, S K / Vallika, Pillalamarri Bala Sri / Gangarapu, Kiran / Devarakonda, Krishna Prasad / Bakshi, Vasudha

Advances in experimental medicine and biology

2023 Volume 1423, Page(s) 237–243

Abstract: Vascular dementia (VaD) accounts to 30% of cases and is predicted as second most common form of dementia after Alzheimer's disease by WHO. Earlier studies reported that plant-derived pentacyclic triterpenoids possess a wide range of pharmacological ... ...

Abstract	Vascular dementia (VaD) accounts to 30% of cases and is predicted as second most common form of dementia after Alzheimer's disease by WHO. Earlier studies reported that plant-derived pentacyclic triterpenoids possess a wide range of pharmacological activities but these compounds are not extensively studied for their neuroprotective potential against VaD. This in silico approach was designed to screen 20 pentacyclic triterpenoid plant compounds against known targets of VaD using Flare software. S-Adenyl homocysteine hydrolase, Acetylcholinesterase, and Butyrylcholinesterase were selected as important VaD targets, and various parameters like intermolecular interaction energies, binding energy, and dock scores were analyzed and compared between selected ligands. Our results showed that Ursolic acid has lowest binding energy when docked with most of the target proteins, and among all 20 pentacyclic triterpenoids studied, only three ligands Betulinic acid, Ambolic acid, and Madecassic acid, showed better binding energy scores, and they can be shortlisted as lead compounds to further study their therapeutic potential against VaD using in vitro and in vivo animal models.
MeSH term(s)	Animals ; Pentacyclic Triterpenes/pharmacology ; Pentacyclic Triterpenes/therapeutic use ; Pentacyclic Triterpenes/chemistry ; Dementia, Vascular/drug therapy ; Acetylcholinesterase ; Butyrylcholinesterase ; Triterpenes/pharmacology ; Triterpenes/therapeutic use ; Triterpenes/chemistry ; Plants/metabolism ; Antineoplastic Agents
Chemical Substances	Pentacyclic Triterpenes ; Acetylcholinesterase (EC 3.1.1.7) ; Butyrylcholinesterase (EC 3.1.1.8) ; Triterpenes ; Antineoplastic Agents
Language	English
Publishing date	2023-07-31
Publishing country	United States
Document type	Journal Article
ZDB-ID	410187-X
ISSN	0065-2598
ISSN	0065-2598
DOI	10.1007/978-3-031-31978-5_23
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Zs.A 3192: Show issues			Location: Je nach Verfügbarkeit (siehe Angabe bei Bestand) bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular Jg. 1995 - 2021: Lesesall (2.OG) ab Jg. 2022: Lesesaal (EG)
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Article ; Online: A HPLC-MS/MS method for the determination of Nadolol in rat plasma: Development, validation, and application to pharmacokinetic study.

Kanjarla, Narasimha / Pasupuleti, Bhuvanachandra / Boggula, Narender / Kusuma, Praveen K / Kothapally, Daniel / Gone, Vamshikrishna / Kiran, Gangarapu

European journal of mass spectrometry (Chichester, England)

2023 Volume 29, Issue 3, Page(s) 170–180

Abstract: A sensitive validated method has been developed for the quantification of Nadolol in rat plasma by high performance liquid chromatography coupled with tandem mass spectrometry (HPLC-MS/MS) using deuterated Nadolol (Nadolol D9) as internal standard (IS). ... ...

Abstract	A sensitive validated method has been developed for the quantification of Nadolol in rat plasma by high performance liquid chromatography coupled with tandem mass spectrometry (HPLC-MS/MS) using deuterated Nadolol (Nadolol D9) as internal standard (IS). The liquid-liquid extraction method using ethyl acetate was employed for the sample pretreatment. The separation was achieved on the Agilent Zorbax XDB C18 column (150 mm × 4.6 mm ID., 3.5 μm). The column temperature was controlled at 30°C. The components were eluted by using mobile phase A (10 mM ammonium formate) and mobile phase B (acetonitrile) in the ratio of 20:80 v/v with a flow rate of 0.5 mL/min. And 15 μL aliquot was injected in an isocratic elution mode with a total run time of 2.5 min. The multiple reactions monitoring transitions, m/z 310.20/254.10 for Nadolol and IS 319.20/255.00 were selected to achieve high selective analysis. The method exhibited great selectivity and linearity over the concentration range of 6 to 3000 ng/mL. The lower limit of quantification was found to be 6 ng/mL. The developed method proved acceptable results on selectivity, sensitivity, precision, accuracy, and stability studies as per Food and Drug Administration guidelines. This HPLC-MS/MS assay was successfully applied to get the pharmacokinetics parameters in rat plasma.
MeSH term(s)	Rats ; Animals ; Chromatography, High Pressure Liquid/methods ; Nadolol ; Tandem Mass Spectrometry/methods ; Plasma ; Liquid-Liquid Extraction/methods ; Reproducibility of Results
Chemical Substances	Nadolol (42200-33-9)
Language	English
Publishing date	2023-06-12
Publishing country	England
Document type	Journal Article
ISSN	1751-6838
ISSN (online)	1751-6838
DOI	10.1177/14690667231179569
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Article: Ocimum Sanctum Linn: A Potential Adjunct Therapy for Hyperhomocysteinemia-Induced Vascular Dementia.

Pasangulapati, Jagadeesh Prasad / Ravula, Arun Reddy / Kanala, Dinesh Reddy / Boyina, Shanmukhi / Gangarapu, Kiran / Boyina, Hemanth Kumar

Advances in experimental medicine and biology

2020 Volume 1195, Page(s) 213–225

Abstract: Vascular dementia (VaD) is well recognized as the second most familiar form of dementia in the aged population. The present study is aimed to investigate the neuroprotective effects of ethanolic extract of leaves of Ocimum sanctum (EEOS) against ... ...

Abstract	Vascular dementia (VaD) is well recognized as the second most familiar form of dementia in the aged population. The present study is aimed to investigate the neuroprotective effects of ethanolic extract of leaves of Ocimum sanctum (EEOS) against hyperhomocysteinemia (HHcy)-induced vascular dementia (VaD) in Wistar rats. HHcy was induced by administering L-methionine (1.7 g/kg, p.o) for 4 weeks. Donepezil (0.1 mg/kg, p.o.) and EEOS (100 mg/kg, 200 mg/kg, 400 mg/kg, p.o.) were administered from the 14
MeSH term(s)	Animals ; Brain/drug effects ; Brain/metabolism ; Dementia, Vascular/blood ; Dementia, Vascular/drug therapy ; Dementia, Vascular/etiology ; Dementia, Vascular/metabolism ; Homocysteine/blood ; Homocysteine/metabolism ; Hyperhomocysteinemia/blood ; Hyperhomocysteinemia/complications ; Maze Learning/drug effects ; Molecular Docking Simulation ; Nitric Oxide/metabolism ; Ocimum sanctum/chemistry ; Oxidative Stress/drug effects ; Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Plant Extracts/therapeutic use ; Rats ; Rats, Wistar
Chemical Substances	Plant Extracts ; Homocysteine (0LVT1QZ0BA) ; Nitric Oxide (31C4KY9ESH)
Language	English
Publishing date	2020-05-27
Publishing country	United States
Document type	Journal Article
ISSN	2214-8019 ; 0065-2598
ISSN (online)	2214-8019
ISSN	0065-2598
DOI	10.1007/978-3-030-32633-3_30
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Article: In Silico computational screening of Kabasura Kudineer - Official Siddha Formulation and JACOM against SARS-CoV-2 spike protein

Kiran, Gangarapu / Karthik, L. / Shree Devi, M.S. / Sathiyarajeswaran, P. / Kanakavalli, K. / Kumar, K.M. / Ramesh Kumar, D.

Journal of Ayurveda and integrative medicine. 2022 Jan., Mar., v. 13, no. 1

2022

Abstract: Siddha Medicine is a valuable therapeutic choice which is classically used for treating viral respiratory infections, this principle of medicine is proven to contain antiviral compounds. The study is aimed to execute the In Silico computational studies ... ...

Abstract	Siddha Medicine is a valuable therapeutic choice which is classically used for treating viral respiratory infections, this principle of medicine is proven to contain antiviral compounds. The study is aimed to execute the In Silico computational studies of phytoconstituents of Siddha official formulation Kabasura Kudineer and novel herbal preparation - JACOM which are commonly used in treating viral fever and respiratory infectious diseases and could be affective against the ongoing pandemic novel corona virus disease SARS-CoV-2. Cresset Flare software was used for molecular docking studies against the spike protein SARS-CoV-2 (PDB ID: 6VSB). Further, we also conducted insilico prediction studies on the pharmacokinetics (ADME) properties and the safety profile in order to identify the best drug candidates by using online pkCSM and SwissADME web servers. Totally 37 compounds were screened, of these 9 compounds showed high binding affinity against SARS-CoV-2 spike protein. All the phytoconstituents were free from carcinogenic and tumorigenic properties. Based on these, we proposed the new formulation called as “SNACK–V” Based on further experiments and clinical trials, these formulations could be used for effective treatment of COVID-19.
Keywords	Ayurvedic medicine ; COVID-19 infection ; Severe acute respiratory syndrome coronavirus 2 ; carcinogenicity ; chemical constituents of plants ; computer simulation ; computer software ; drugs ; fever ; pandemic ; pharmacokinetics ; prediction ; therapeutics
Language	English
Dates of publication	2022-01
Publishing place	Elsevier B.V.
Document type	Article
ISSN	0975-9476
DOI	10.1016/j.jaim.2020.05.009
Database	NAL-Catalogue (AGRICOLA)

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