Relevant bibliographies by topics / Auto dock vina

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers

Academic literature on the topic 'Auto dock vina'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "Auto dock vina"

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Kurian, Thomas, and Rani Sebastian. "Computational Screening of Heterocyclic L-Type Calcium Channel Blockers for Potential Anti-Parkinson’s Activity." Journal of Pharmaceutical Research 24, no. 1 (2025): 45–48. https://doi.org/10.18579/jopcr/v24.i1.23.

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Treating cardiovascular disorders like hypertension, arrhythmias, angina pectoris, and congestive heart failure involves using calcium channel blockers that bind allosterically to Cave L-type channels in myocytes in cardiac muscle. The heterocyclic compounds like 1, 4 dihydropyridines, phenyl alkyl amines, and benzodiazepines are calcium antagonists for cardiac diseases. The receptor protein CavAb in complex with Br- Verapamil was selected as a target for studying the interaction and prediction of calcium channel blocking activity of five heterocyclic compounds based on chemical structural fea
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Tharrun Daniel Paul L, Roshan Kumar Sah, and Thirunavukkarasu Palaniyandi. "Molecular docking studies of pancreatic cancer expressed proteins with Psidium guajava (guava) derived bioactive compounds." International Journal of Research in Pharmaceutical Sciences 11, SPL4 (2020): 3176–83. http://dx.doi.org/10.26452/ijrps.v11ispl4.4664.

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The current study evaluates the binding affinities (kcal/mol) of different proteins expressed in pancreatic cancer with Psidium guajava derived bioactive compounds by performing molecular docking through auto dock vina. Auto dock vina was used to perform molecular docking between the proteins expressed in pancreatic cancer and P. guajava derived bioactive compounds. Nine proteins and nine ligands were chosen for molecular docking. Among the nine ligands, gemcitabine which is a commercial first-line drug used to treat pancreatic cancer, was selected. The docking output was visualized using the
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Muhammad, Imran Qadir, Fatima Kiran, Munir Ayesha, and Bilal Hussain Syed. "Docking Study of Altered Nelfinavir & Indinavir with Protease of Human Immunodeficiency Virus." Mediterranean Journal of Basic and Applied Sciences (MJBAS) 6, no. 3 (2022): 48–54. https://doi.org/10.46382/MJBAS.2022.6306.

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Nelfinavir and Indinavir are protease inhibitors that function against HIV-1 (HIV-1). Protease inhibitors act by preventing HIV's protease enzyme from functioning. Infectious HIV-1 protease enzyme is proteolytic enzyme in nature that transforms virus causing polyprotein precursors into particular functional proteins. Nelfinavir and Indinavir bind to the protease's active site and prevent it from working. This inhibitor prevents the breaking of virus causing polyproteins, preventing the growth of immature and the non-infectious virus causing particles. However, protease inhibitors are a
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Kola, Mamatha, Mukalla Uha, Sabavat Anjali, et al. "Revolutionizing Pharma: How AI is Shaping Pharmaceutical Sector." Journal of International Research in Medical and Pharmaceutical Sciences 20, no. 1 (2025): 1–7. https://doi.org/10.56557/jirmeps/2025/v20i19061.

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The pharmaceutical sector has been playing a crucial role in the innovation, development, discovery and delivery of novel drugs. This article explains about the role of Artificial intelligence (AI), which has nowadays become an integral part of the pharmaceutical sector in drug discovery. It also includes different AI models like Deep Chem, RDKit, ChemBERTa, Auto Dock Vina and some other that has been used at different stages of drug discovery. The article gives us an insight about the contributions of AI in drug delivery, drug design, in biological product development and in medical devices.
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Krishna K S, Gowri, Bhagath K. L. Bhagath K L, Gokul Raj R. S. Gokul Raj R S, Savitha Mol G. M. Savitha Mol G M, Divya S. Nair Divya S Nair, and Prasobh G. R. Prasobh G R. "In Silico Evaluation of the Anti-Diabetic Potential of Rhamnetin from Macaranga peltata." International Journal of Pharmaceutical Research and Applications 10, no. 1 (2025): 1426–28. https://doi.org/10.35629/4494-100114261428.

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Molecular docking studies have become an essential tool in drug discovery, facilitating the identification of potential drug candidates through computational methods. This study focuses on insilico molecular docking of phyto constituents from Macarangapeltata, particularly Rhamnetin, for their potential anti-diabetic activity. Using Auto Dock Vina within PyRx software, the binding interactions of these compounds with diabetesrelated receptors 1 HIT and 1 HIQ were analyzed. The docking results suggest a strong binding affinity, indicating their potential as the rapeutic agents. These findings h
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Kumar, Tushar. "Molecular Docking Studies of Possible Treatment of Diabetes using Vasicine against Islet Amyloid Polypeptide." International Journal for Research in Applied Science and Engineering Technology 9, no. VI (2021): 4202–9. http://dx.doi.org/10.22214/ijraset.2021.35984.

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Diabetes is the becoming one of the most common problem all over the world. About 1 in 10 persons are suffering from diabetes and most from type 2 diabetes. It occurs due to problem in pancreas which further results defect in the insulin secretion, as insulin maintains blood glucose level. The effect of Alpha-Amyrin Acetate, Myrcene and Vasicine compounds against Islet Amyloid polypeptide (IAPP) protein was seen through molecular docking studies. IAPP acts as complementary to insulin in regulating the sugar level for the treatment of diabetes disease by virtual screening. Different tools and s
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Perike, Nagaraju, Praveen Kumar Edigi, Nirmala Gurrapu, Sridhara Devi Nagulapally, Sushmitha Bujji, and N. J. P. Subhashini. "Synthesis and Characterization of Novel Indole Containing 1,2,3-Triazole Linked 1,3,4-Thiadiazole Hybrids: Evaluation of Anticancer Activity and Molecular Docking Studies." Asian Journal of Chemistry 36, no. 8 (2024): 1946–52. http://dx.doi.org/10.14233/ajchem.2024.32258.

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Novel scaffolds containing indole, 1,2,3-triazole linked thiadiazole derivatives (9a-l) were synthesized and confirmed with analytical techniques like 1H NMR, 13C NMR and LC-MS. All the compounds were further screened for their anticancer activity against two cancer cell lines A-549 and MCF-7 by making use of MTT assay and doxorubicin as standard drug. Among the compounds 9c, 9d and 9e demonstrated prominent activity against the tested cancer cell lines A-549 and MCF-7 cell lines compared to doxorubicin. Auto dock Vina of PyRx tool was employed in order to perform molecular docking studies on
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Maity, Surajit, Gopal Krishna Padhy, Lakshmi Kanta Kanthal, and Suman Pattanayak. "Evaluation of Phytochemicals Constituents of Gyrocarpus asiaticus Willd. and Lactuca runcinata DC for Antioxidant Activity by Molecular Docking Study." Asian Journal of Chemistry 36, no. 1 (2023): 49–58. http://dx.doi.org/10.14233/ajchem.2024.28337.

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In this study, based on the molecular docking study, the antioxidant activity of phytochemicals constituents of hydroalcoholic extract of Gyrocarpus asiaticus Willd. and Lactuca runcinata DC were evaluated. For molecular docking study, ligand generation of phytochemicals constituents of Lactuca runcinata DC and Gyrocarpus asiaticus Willd. were performed by visualizing software Biovia Discovery Studio. The docking study of two proteins viz. NADPH oxidase (PDB ID 2CDU) and human carbonyl reductase–I (PDB ID 3BHI) with the identified phytochemicals constituents was done by Auto Dock Vina. Dependi
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Nasimah Rahim, Siti Zalita Talib, Nur Ainun Mokhtar, Nurulbahiyah Ahmad Khairudin, and Ragheed Hussam Yousif. "In-Silico Search Analysis of Potential Inhibitors for 3-Chymotrypsin-Like Protease Of Sars-Cov-2 (Covid-19)." Journal of Research in Nanoscience and Nanotechnology 4, no. 1 (2021): 49–56. http://dx.doi.org/10.37934/jrnn.4.1.4956.

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In this study, three commercial drugs, Imatinib, Nilotinib and Dexamethasone were docked against 3 Chymotrypsin-like Protease or the 3CLPRO of the Severe Acute Respiratory Syndrome (SARS-CoV-2) of coronavirus COVID-19 using the program Auto dock Vina. The protein and the ligands were downloaded from the Protein Data Bank and Pub Chem, respectively. The docked conformations were analysed in terms of the molecular interactions such as hydrogen bonds and hydrophobic interactions. The best drug with the lowest binding energy was Nilotinib with -9.5 kcal/mol followed by Imatinib -9.1 kcal/mol. The
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Verma, Arvind Kumar, Arun Kumar, and Kunwar Abhishek Singh. "Synthesis and molecular docking for anticonvulsant activity of some new benzoxazole derivatives." INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY 35, no. 02 (2025): 551. https://doi.org/10.59467/ijhc.2025.35.551.

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To explore the anticonvulsant action related to the benzoxazole framework, a series of benzoxazole-piperazine derivatives, namely N-(4-(benzo[d]oxazol-2-yl)phenyl)-2-(piperazin-1-yl) acetamides (3a-e) (3), was synthesized by reacting N-(4-(benzo[d]oxazol-2-yl)phenyl)-2-chloroacetamide (2) with various substituted piperazines. Molecular docking studies were conducted using Auto Dock Vina 1.5.7 to evaluate the compounds' binding affinities with anticonvulsant-related targets protein data bank ID: 3PO7, 7WLJ, using zonisamide as a standard drug to ensure their potential. Several compounds exhibit
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Dissertations / Theses on the topic "Auto dock vina"

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Timm, Jordana Wruck. "O ciclo de vida profissional na doc?ncia no Stricto Sensu em educa??o : o sentido, o significado e a percep??o do bem/mal-estar a partir de narrativas (auto)biogr?ficas." Pontif?cia Universidade Cat?lica do Rio Grande do Sul, 2018. http://tede2.pucrs.br/tede2/handle/tede/7960.

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Submitted by PPG Educa??o (educacao-pg@pucrs.br) on 2018-04-09T19:17:25Z No. of bitstreams: 1 JORDANA_WRUCK_TIMM_.pdf: 2571981 bytes, checksum: 4ad6ad7c05b2c2cce4c6265e8208656c (MD5)<br>Approved for entry into archive by Caroline Xavier (caroline.xavier@pucrs.br) on 2018-04-23T18:18:48Z (GMT) No. of bitstreams: 1 JORDANA_WRUCK_TIMM_.pdf: 2571981 bytes, checksum: 4ad6ad7c05b2c2cce4c6265e8208656c (MD5)<br>Made available in DSpace on 2018-04-23T18:23:53Z (GMT). No. of bitstreams: 1 JORDANA_WRUCK_TIMM_.pdf: 2571981 bytes, checksum: 4ad6ad7c05b2c2cce4c6265e8208656c (MD5) Previous issue date: 2018
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Books on the topic "Auto dock vina"

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Londoño Zapata, Oscar Iván. Discurso en sociedad. Entrevista a Teun A. van Dijk. Ediciones Unibagué, 2013. http://dx.doi.org/10.35707/9789587541069.

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Discurso en sociedad. Entrevista a Teun A. van Dijk presenta una extensa entrevista realizada por Oscar Iván Londoño Zapata al prominente lingüista holandés. El texto aborda en doce capítulos diferentes etapas del pensamiento de van Dijk: desde sus estudios de literatura sobre poesía moderna en las décadas de los años sesenta y setenta del siglo XX, hasta sus más recientes investigaciones acerca del contexto y la relación entre discurso y conocimiento. Como conmemoración a los setenta años de vida del autor, la Universidad de Ibagué brinda este homenaje a la labor incansable de un académico qu
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Cremonte, Ulises, and Marina Laura Arias, eds. Autocruzados. Editorial de la Universidad Nacional de La Plata (EDULP), 2016. http://dx.doi.org/10.35537/10915/65430.

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&lt;i&gt;Autocruzados&lt;/i&gt; es una producción de ficción esccrita del Laboratorio de Ideas y Textos Inteligentes Narrativos (LITIN). Doce escritores jóvenes, estudiantes de Periodismo de la Universidad de La Plata, autoficcionaron sus infancias y sus presentes. Los textos fueron discutidos y corregidos colaborativamente. El resultado es un continuo significativo sobre un país y una época marcada por un estallido social insoslayable: diciembre de 2001. &lt;i&gt;Autocruzados&lt;/i&gt; es producto de una experimentación promovida por los directores del LITIN que incluyó la posibilidad de que
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Book chapters on the topic "Auto dock vina"

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Ranimol, G., C. B. Devipriya, and Swetha Sunkar. "Docking and Molecular Dynamics Simulation Studies for the Evaluation of Laccase Mediated Biodegradation of Triclosan." In Proceedings of the Conference BioSangam 2022: Emerging Trends in Biotechnology (BIOSANGAM 2022). Atlantis Press International BV, 2022. http://dx.doi.org/10.2991/978-94-6463-020-6_20.

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AbstractTriclosan (TCA) is an antibacterial and antimicrobial compound that is incorporated into toothpaste, soap, and liquid dishwasher. Continuous TCA exposure may contribute to the emergence of antibiotic-resistant bacteria in the microbiome. Triclosan also reacts to form dioxins, which bioaccumulate and are toxic to aquatic organisms, impedes the thyroid hormone metabolism of the human body. Laccases are multi copper-containing enzymes that can degrade the aromatic compounds and thus reduce their toxicity. To effectively degrade the compound, it is essential to understand the molecular fun
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Conference papers on the topic "Auto dock vina"

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He, Zhenguo, Libao Shi, Hongfang Nie, Lingxi Li, and Canguang Li. "A New Research on the Mechanism of Stick-Slip Vibration and the Design of an Auto-Response DOC Controller." In Gas & Oil Technology Showcase and Conference. SPE, 2023. http://dx.doi.org/10.2118/214270-ms.

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Abstract Stick-slip vibration has been a major problem in drilling operations in B basin, Chad, where rocks in basement formation are hard granite. Premature failure of drill bits and string has profoundly undermined the safe and economical drilling operations. Hence, it is urgent to reveal the mechanism of stick-slip vibration and find a way to eliminate or relieve stick-slip problem. Through the numerical and experimental study on the effects of the cutting parameters on cutting performance, root cause on depth of cut (DOC) or cutting depth is revealed as the mechanism of stick-slip vibratio
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