Search Results - MOLECULAR docking

1

Academic Journal

Preliminary Exploration of Potential Active Ingredients and Molecular Mechanisms of Yanggan Yishui Granules for Treating Hypertensive Nephropathy Using UPLC-Q-TOF/MS Coupled with Network Pharmacology and Molecular Docking Strategy.

Authors: Yang, Fan^1,2 (AUTHOR), Zhang, Kailun³ (AUTHOR), Dai, Xiaohua² (AUTHOR), Jiang, Weimin¹ (AUTHOR)

Superior Title: Journal of Analytical Methods in Chemistry. 5/10/2024, Vol. 2024, p1-18. 18p.

Subject Terms: MOLECULAR docking, ANGIOTENSIN converting enzyme, MOLECULAR pharmacology, TIME-of-flight mass spectrometry, VASCULAR smooth muscle, HYPERTENSION, OXIDATIVE stress, ANGIOTENSIN receptors

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2

Academic Journal

MOLECULAR DOCKING AND ADMET BASED MINING OF NATURAL COMPOUNDS FROM PTEROCARPUS MARSUPIUM AGAINST PRIME TARGETS OF DIABETES MELLITUS.

Authors: Tambe, Siddhi S.¹ siddhitambe25@gmail.com, Pujari, Rohini R.¹, Chaudhari, Vishnu P.¹, Lodha, Sandesh²

Superior Title: Indian Drugs. Apr2024, Vol. 61 Issue 4, p16-29. 14p.

Subject Terms: *ISOFLAVONES, *MOLECULAR docking, *EPICATECHIN, *DIABETES, *PEROXISOME proliferator-activated receptors, *GALLIC acid, *AYURVEDIC medicine

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3

Academic Journal

Huanglian-Hongqu herb pair improves nonalcoholic fatty liver disease via NF-κB/NLRP3 pathway in mice: network pharmacology, molecular docking and experimental validation.

Authors: Wang, Zheng¹ (AUTHOR), Qiu, Hairong² (AUTHOR), Yang, Yang³ (AUTHOR), Zhang, Yueyu⁴ (AUTHOR), Mou, Taiguo⁴ (AUTHOR), Zhang, Xiaobo^5,6 (AUTHOR) zhangxiaobo@stu.cdutcm.edu.cn, Zhang, Yong⁵ (AUTHOR) 18692213920@163.com

Superior Title: Hereditas. 4/3/2024, Vol. 161 Issue 1, p1-13. 13p.

Subject Terms: *NON-alcoholic fatty liver disease, *MOLECULAR docking, *FATTY liver, *ANIMAL experimentation, *PHARMACOLOGY

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4

Academic Journal

Whole genome identification, molecular docking and expression analysis of enzymes involved in the selenomethionine cycle in Cardamine hupingshanensis.

Authors: Zeng, Xixi^1,2,3 (AUTHOR), Luo, Guoqiang⁴ (AUTHOR), Fan, Zhucheng⁴ (AUTHOR), Xiao, Zhijing^1,4 (AUTHOR), Lu, Yanke¹ (AUTHOR), Xiao, Qiang³ (AUTHOR), Hou, Zhi⁴ (AUTHOR), Tang, Qiaoyu^1,3,5 (AUTHOR) 330375856@qq.com, Zhou, Yifeng^2,4 (AUTHOR) 77416757@qq.com

Superior Title: BMC Plant Biology. 3/19/2024, Vol. 24 Issue 1, p1-21. 21p.

Subject Terms: *GENE expression, *MOLECULAR docking, *SELENOMETHIONINE, *PHYSIOLOGY, *ENZYMES, *METHIONINE, *GENOMES, *TRIAZINE derivatives

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5

Academic Journal

Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation.

Authors: Huq, A. K. M. Moyeenul^1,2 (AUTHOR), Roney, Miah^1,3 (AUTHOR), Dubey, Amit^4,5 (AUTHOR), Nasir, Muhammad Hassan⁶ (AUTHOR), Tufail, Aisha⁵ (AUTHOR), Aluwi, Mohd Fadhlizil Fasihi Mohd^1,3 (AUTHOR), Ishak, Wan Maznah Wan⁷ (AUTHOR), Islam, Md. Rabiul⁸ (AUTHOR) robi.ayaan@gmail.com, Tajuddin, Saiful Nizam^1,3 (AUTHOR) robi.ayaan@gmail.com

Superior Title: PLoS ONE. 3/14/2024, Vol. 19 Issue 3, p1-20. 20p.

Subject Terms: *CACAO, *MOLECULAR docking, *PHENOLS, *INTRAMOLECULAR charge transfer, *PHOTOVOLTAIC power systems, *AEDES aegypti, *NATURAL products, *MARINE natural products

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6

Academic Journal

Exploration of hypoglycemic peptides from porcine collagen based on network pharmacology and molecular docking.

Authors: Zhou, Fating¹ (AUTHOR), Li, Di¹ (AUTHOR), Hou, Yakun² (AUTHOR), Cong, Zhihui¹ (AUTHOR), Li, Kaifeng¹ (AUTHOR), Gu, Xin¹ (AUTHOR) shipinzhiliang03@163.com, Xiao, Guosheng¹ (AUTHOR) shipinzhiliang03@163.com

Superior Title: PLoS ONE. 3/12/2024, Vol. 19 Issue 3, p1-15. 15p.

Subject Terms: *AMINO acid residues, *MOLECULAR docking, *MOLECULAR pharmacology, *PEPTIDES, *ANTIMICROBIAL peptides, *NEUROPEPTIDES, *ALPHA-glucosidases, *COLLAGEN

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7

Academic Journal

Assessing the efficacy of cinnamon compounds against H. pylori through molecular docking, MD Simulations and ADMET analyses.

Authors: Sarwar, Muhammad Farhan¹ (AUTHOR) farhan.sarwar@skt.umt.edu.pk, Zahra, Afnan² (AUTHOR), Awan, Mudassar Fareed¹ (AUTHOR), Ali, Sajed¹ (AUTHOR), Shafiq, Muhammad¹ (AUTHOR), Muzammil, Khursheed³ (AUTHOR)

Superior Title: PLoS ONE. 3/11/2024, Vol. 19 Issue 3, p1-24. 24p.

Subject Terms: *HELICOBACTER pylori, *MOLECULAR docking, *CINNAMON, *CLARITHROMYCIN, *STRUCTURAL stability, *SYNTHETIC drugs, *DISEASE management

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8

Academic Journal

Comparative molecular docking and toxicity between carbon-capped metal oxide nanoparticles and standard drugs in cancer and bacterial infections.

Authors: Mohammadjani, Navid¹ (AUTHOR), Karimi, Sahand¹ (AUTHOR), Moetasam Zorab, Musa² (AUTHOR), Ashengroph, Morahem¹ (AUTHOR) m.ashengroph@uok.ac.ir, Alavi, Mehran^1,3 (AUTHOR) m.ashengroph@uok.ac.ir

Superior Title: BioImpacts. Mar2024, Vol. 14 Issue 2, p1-19. 19p.

Subject Terms: *METAL nanoparticles, *MOLECULAR docking, *DRUG standards, *METALLIC oxides, *BACTERIAL diseases

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9

Academic Journal

In silico design and molecular docking study of some novel flutamide analogues in the management of prostate cancer.

Authors: Gupta, Ajay Kumar¹, Mishra, Achal², Jain, Sanmati Kumar¹ sanmatijain72@yahoo.co.in

Superior Title: Current Science (00113891). 2/25/2024, Vol. 126 Issue 4, p452-462. 11p.

Subject Terms: *FLUTAMIDE, *MOLECULAR docking, *PROSTATE cancer, *ANDROGEN receptors, *ANDROGENS, *ARYL group

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10

Academic Journal

Development of a novel multi‑epitope vaccine against the pathogenic human polyomavirus V6/7 using reverse vaccinology.

Authors: Salahlou, Reza^1,2 (AUTHOR), Farajnia, Safar^1,3 (AUTHOR) farajnias@tbzmed.ac.ir, Bargahi, Nasrin¹ (AUTHOR), Bakhtiyari, Nasim^2,3 (AUTHOR), Elmi, Faranak⁴ (AUTHOR), Shahgolzari, Mehdi³ (AUTHOR), Fiering, Steven⁵ (AUTHOR), Venkataraman, Srividhya⁶ (AUTHOR)

Superior Title: BMC Infectious Diseases. 2/9/2024, Vol. 24 Issue 1, p1-25. 25p.

Subject Terms: *POLYOMAVIRUSES, *MOLECULAR docking, *VACCINE immunogenicity, *VACCINES, *TOLL-like receptors

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11

Academic Journal

A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies.

Authors: Saad, Heba E.¹ (AUTHOR), El-Reash, Gaber M. Abu² (AUTHOR), gaber, Mohamed¹ (AUTHOR), Hashem, Mohamed A.² (AUTHOR) mohamed_chem28@yahoo.com, El-Reash, Yasmeen G. Abou³ (AUTHOR), Elamin, Nuha Y.^3,4 (AUTHOR), Elamin, Mohamed R.³ (AUTHOR), El-Sayed, Yusif S.¹ (AUTHOR)

Superior Title: BMC Genomics. 2/8/2024, Vol. 25 Issue 1, p1-10. 10p.

Subject Terms: *MOLECULAR docking, *THIADIAZOLES, *CERIUM, *SCHIFF bases, *ANTI-infective agents, *ISATIN, *PHYTOPATHOGENIC microorganisms

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12

Academic Journal

Discovery of new herbal anthelmintics from Artemisia Annua L. via in silico molecular docking and in vivo extract application.

Authors: KARAMAN, Dilara¹, GİRİŞGİN, Oya², GİRİŞGİN, Ahmet Onur³ aogirisgin@uludag.edu.tr, MALYER, Hulusi⁴

Superior Title: Sigma: Journal of Engineering & Natural Sciences / Mühendislik ve Fen Bilimleri Dergisi. Feb2024, Vol. 42 Issue 1, p198-210. 13p.

Subject Terms: *MOLECULAR docking, *ANTHELMINTICS, *ARTEMISIA annua, *CARNITINE palmitoyltransferase, *HAEMONCHUS contortus, *CORN oil, *CHILD development, *GROWTH of children

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13

Academic Journal

Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined In Silico Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2.

Authors: Mohanasundaram, Sugumar¹ (AUTHOR), Karthikeyan, Porkodi² (AUTHOR), Sampath, Venkatesan² (AUTHOR), Anbazhagan, M.³ (AUTHOR), Prabhu, Sundramurthy Venkatesa^4,5 (AUTHOR), Khaled, Jamal M.⁶ (AUTHOR), Thiruvengadam, Muthu⁷ (AUTHOR)

Superior Title: Cellular Microbiology. 1/16/2024, p1-19. 19p.

Subject Terms: *SARS-CoV-2, *MOLECULAR docking, *PROTEOLYTIC enzymes, *NARINGIN

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14

Academic Journal

Exploring the mechanism of Jingshen Xiaoke decoction in treating T2DM mice based on network pharmacology and molecular docking.

Authors: Mao, Yongpo^1,2,3 (AUTHOR), Pan, Shengwang¹ (AUTHOR), Song, Yiming¹ (AUTHOR), Wang, Wenxiang^2,4,5 (AUTHOR), Li, Ning^2,4,5 (AUTHOR), Feng, Binbin^2,4,5 (AUTHOR) fengbin1024@cqtgmc.edu.cn, Zhang, Jianhai^2,4,5 (AUTHOR) fengbin1024@cqtgmc.edu.cn

Superior Title: Technology & Health Care. 2024, Vol. 32 Issue 1, p163-179. 17p.

Subject Terms: *MOLECULAR docking, *MOLECULAR pharmacology, *TYPE 2 diabetes, *PI3K/AKT pathway, *PROTEIN-protein interactions

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15

Academic Journal

Molecular docking of combretastatin derivatives to combat human cancer cells.

Authors: Chitnis, Kshitij¹ (AUTHOR), Tuteja, Jasdev² (AUTHOR), Patidar, Priti³ (AUTHOR)

Superior Title: Journal of the Scientific Society. Jan-Mar2024, Vol. 51 Issue 1, p27-31. 5p.

Subject Terms: *MOLECULAR docking, *CANCER cells, *BANKING industry, *CELL growth, *TARGETED drug delivery, *LIPOXINS, *PRODRUGS

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16

Academic Journal

SYNTHESIS, ANTIPLASMODIAL, ANTIOXIDANT, AND MOLECULAR DOCKING INVESTIGATION OF NOVEL 4-AMINOQUINOLINE-ISOINDOLIN-1-ONES HYBRIDS.

Authors: Mardjan, M. I. D.¹ idham.darussalam@ugm.ac.id, Hariono, M.², Musyarrofah, N. A.¹, Inung, M.¹, Viola, A. M.¹, Purwono, B.¹, Priatmoko¹, Commeiras, L.³

Superior Title: Rasayan Journal of Chemistry. Jan-Mar2024, Vol. 17 Issue 1, p71-77. 7p.

Subject Terms: *MOLECULAR docking, *BINDING energy, *ANTIOXIDANTS, *PLASMODIUM falciparum

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17

Academic Journal

Antibiofilm and anti-quorum sensing activity of Psidium guajava L. leaf extract: In vitro and in silico approach.

Authors: Khan, Mo Ahamad¹ (AUTHOR), Celik, Ismail² (AUTHOR), Khan, Haris M.¹ (AUTHOR), Shahid, Mohammad³ (AUTHOR), Shahzad, Anwar⁴ (AUTHOR), Kumar, Sachin¹ (AUTHOR), Ahmed, Bilal⁵ (AUTHOR) ahmed249@purdue.edu

Superior Title: PLoS ONE. 12/19/2023, Vol. 18 Issue 12, p1-20. 20p.

Subject Terms: *GUAVA, *MOLECULAR docking, *QUORUM sensing, *PROTEIN receptors, *INFECTION control, *BACTERIAL diseases

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18

Academic Journal

Study on the mechanism of Lu'an GuaPian tea in treating heart failure based on network pharmacology and molecular docking.

Authors: Fang Hua¹, Ling-li Shi¹, Peng Zhou² zhoupeng@ahtcm.edu.cn

Superior Title: Food & Agricultural Immunology. Dec2023, Vol. 34 Issue 1, p1-12. 12p.

Subject Terms: *MOLECULAR docking, *MOLECULAR pharmacology, *HEART failure, *TEA, *CELLULAR signal transduction, *BRAIN natriuretic factor

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19

Academic Journal

Molecular docking and physicochemical studies of 1,3-benzodioxole tagged Dacarbazine derivatives as an anticancer agent.

Authors: Kharb, Sonaxi¹, Yadav, Sangeeta², Singh, Anshul¹ anshul9008@gmail.com, Sarkar, Anjana², Tomar, Ravi³ ravitomar451@gmail.com

Superior Title: Artificial Cells, Nanomedicine & Biotechnology. 2023, Vol. 51 Issue 1, p520-530. 11p.

Subject Terms: *MOLECULAR docking, *DACARBAZINE, *ANTINEOPLASTIC agents, *INTERNET servers, *TUBULINS, *MICROTUBULES

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20

Academic Journal

Forecast and verification of the active compounds and latent targets of Guyuan decoction in treating frequently relapsing nephrotic syndrome based on network pharmacology.

Authors: Wang, Haiyun¹ (AUTHOR), Shi, Junjie² (AUTHOR), Tang, Binbin³ (AUTHOR), Liu, Yanfeng⁴ (AUTHOR), Wang, Qili⁵ (AUTHOR)

Superior Title: Renal Failure. Dec2023, Vol. 45 Issue 1, p1-12. 12p.

Subject Terms: *NEPHROTIC syndrome, *MOLECULAR docking, *PROTEIN-protein interactions, *DATABASES, *PHARMACOLOGY, *FLAVONOLS

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