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Mohammad Aqueel Khan & Sanjeev Kumar Singh. (2023) Atom-based 3D-QSAR and DFT analysis of 5‐substituted 2‐acylaminothiazole derivatives as HIV-1 latency-reversing agents. Journal of Biomolecular Structure and Dynamics 41:14, pages 6759-6774.
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Aysha Siddiqa, Affifa Tajammal, Ahmad Irfan, Munawar Ali Munawar, Muhammad Azam & Muhammad Asim Raza Basra. (2022) Synthesis, antioxidant, in silico and computational investigation of 2,5-dihydroxyacetophenone derived chloro-substituted hydroxychalcones, hydroxyflavanones and hydroxyflavindogenides. Journal of Biomolecular Structure and Dynamics 40:20, pages 10265-10277.
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Shashank Shekhar Mishra, Shashi Ranjan, Chandra Shekhar Sharma, Hemendra Pratap Singh, Sourav Kalra & Neeraj Kumar. (2021) Computational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies. Journal of Biomolecular Structure and Dynamics 39:12, pages 4449-4461.
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Anu Manhas, Saikat Dubey & Prakash C. Jha. (2020) A profound computational study to prioritize the natural compound inhibitors against the P. falciparum orotidine-5-monophosphate decarboxylase enzyme. Journal of Biomolecular Structure and Dynamics 38:9, pages 2704-2716.
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Monika Chaudhary, Neeraj Kumar, Ashish Baldi, Ramesh Chandra, M. Arockia Babu & Jitender Madan. (2020) 4-Bromo-4’-chloro pyrazoline analog of curcumin augmented anticancer activity against human cervical cancer, HeLa cells: in silico-guided analysis, synthesis, and in vitro cytotoxicity. Journal of Biomolecular Structure and Dynamics 38:5, pages 1335-1353.
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Anu Manhas, Mohsin Y. Lone & Prakash C. Jha. (2019) Multicomplex-based pharmacophore modeling in conjunction with multi-target docking and molecular dynamics simulations for the identification of PfDHFR inhibitors. Journal of Biomolecular Structure and Dynamics 37:16, pages 4181-4199.
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Jianxin Liu, Kairui Feng & Yujie Ren. (2019) In silico studies on potential TNKS inhibitors: a combination of pharmacophore and 3D-QSAR modelling, virtual screening, molecular docking and molecular dynamics. Journal of Biomolecular Structure and Dynamics 37:14, pages 3803-3821.
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Sarfaraz Alam & Feroz Khan. (2018) QSAR, docking, ADMET, and system pharmacology studies on tormentic acid derivatives for anticancer activity. Journal of Biomolecular Structure and Dynamics 36:9, pages 2373-2390.
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Neeraj Kumar, Shashank Shekhar Mishra, Chandra Shekhar Sharma, Hamendra Pratap Singh & Sourav Kalra. (2018)
In silico binding mechanism prediction of benzimidazole based corticotropin releasing factor-1 receptor antagonists by quantitative structure activity relationship, molecular docking and pharmacokinetic parameters calculation. Journal of Biomolecular Structure and Dynamics 36:7, pages 1691-1712.
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Peng Cheng, Jiaojiao Li, Juan Wang, Xiaoyun Zhang & Honglin Zhai. (2018) Investigations of FAK inhibitors: a combination of 3D-QSAR, docking, and molecular dynamics simulations studies. Journal of Biomolecular Structure and Dynamics 36:6, pages 1529-1549.
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Maryam Abbasi, Hojjat Sadeghi-Aliabadi & Massoud Amanlou. (2018) 3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold. Journal of Biomolecular Structure and Dynamics 36:6, pages 1463-1478.
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Manish Kesherwani, Sriram Raghavan, Krishnasamy Gunasekaran & Devadasan Velmurugan. (2018) Identification of novel Nicotinamide Phosphoribosyltransferase (NAMPT) inhibitors using computational approaches. Journal of Biomolecular Structure and Dynamics 36:5, pages 1306-1328.
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Huina Pang, Yihan Yue, Hongying Dong, Ting Jiang, Hongyin Zhang, Yu Zhao, Tiequan Cai, Mingming Yan & Shuai Shao. (2023)
Structural properties of Kudzu protein enzymatic hydrolysate and its repair effect on HepG2 cells damaged by H
2
O
2
oxidation
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Syed Awais Ali Zaidi, Mahtab Ahmad Khan, Muhammad Rizwan Khan, Hammad Ahmed, Zaib Ali Shahryar, Muhammad Umar Khayam Sahibzada, Saad Alghamdi, Abdulelah Aljuaid, Mazen Almehmadi & Mamdouh Allahyani. (2023) Benzoic-D5 acid as D2 receptor agonist in the treatment of rotenone induced Parkinson’s disease in mice. Arabian Journal of Chemistry 16:8, pages 104982.
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Shashank Shekher Mishra, Neeraj Kumar, Bidhu Bhusan Karkara, C. S. Sharma & Sourav Kalra. (2022) Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies. Molecular Diversity 27:4, pages 1689-1701.
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Sahana Satisha, Vijayakumar G. Revanasiddappa & Sivakumar Ramaiah. (2023) Antimycobacterial, Molecular Docking and ADME Studies of Spiro Naphthyridine Pyrimidine and N‐(Quinolin‐8‐yl)acetamide Derivatives. ChemistrySelect 8:28.
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Aysha Siddiqa, Affifa Tajammal, Ahmad Irfan, Muhammad Azam, Munawar Ali Munawar, Rowan Samual Hardy & Muhammad Asim Raza Basra. (2023) Synthesis, molecular docking, bio-evaluation and quantitative structure activity relationship of new chalcone derivatives as antioxidants. Journal of Molecular Structure 1277, pages 134814.
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Malka M. Samra & Muhammad Asim Raza Basra. (2023) Synthesis, spectroscopic, in vitro, in vivo biological evaluation, and in silico docking analysis of new meloxicam metal complexes. Applied Organometallic Chemistry 37:3.
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Shahla Eyvari Brooshghalan, Mohammadmahdi Sabahi, Seyed Ahmad Ebadi, Zohre Sadeghian, Alireza Mohajjel Nayebi & Rasool Haddadi. (2023) Silibinin chronic treatment in a rat model of Parkinson disease: A comprehensive in-vivo evaluation and in silico molecular modeling. European Journal of Pharmacology 941, pages 175517.
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Li-kun Ren, Yang Yang, Chun-min Ma, Jing Fan, Xin Bian, Bao-xiang Liu, Dang-feng Wang, Peng-yu Zhu, Yu Fu & Na Zhang. (2022) Identification and in silico analysis of novel antioxidant peptides in broken rice protein hydrolysate and its cytoprotective effect against H2O2-induced 2BS cell model. Food Research International 162, pages 112108.
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Shruti S. Malunavar, Athmanand Anchi, Pavankumar Prabhala, Suraj M. Sutar, Kishorkumar Sindogi, Rajesh G. Kalkhambkar, Moamen S. Refat & Amnah Mohammed Alsuhaibani. (2022) A Copper‐catalysed Facile Synthesis of Highly Functionalized Aryl Sulphones in Guanidinium IL(GIL) aided with Ultrasound. ChemistrySelect 7:37.
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Ayanda M. Magwenyane, Samuel C. Ugbaja, Daniel G. Amoako, Anou M. Somboro, Rene B. Khan & Hezekiel M. Kumalo. (2022) Heat Shock Protein 90 (HSP90) Inhibitors as Anticancer Medicines: A Review on the Computer-Aided Drug Discovery Approaches over the Past Five Years. Computational and Mathematical Methods in Medicine 2022, pages 1-20.
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Yue Lv, Ze Wang, Qian Wu, Yan Fang, Qilan Wang, Gang Li & Jun Dang. (2022) Preparation and Antioxidant Activities of Phenylethanoids from Dracocephalum heterophyllum. Separations 9:5, pages 111.
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Malka M Samra, Huma Hafeez, Aatika Sadia, Muhammad Imran & Muhammad Asim Raza Basra. (2022) Synthesis, characterization, docking and biological studies of M(II) (M= Mg, Ca, Sr) Piroxicam complexes. Journal of Molecular Structure 1254, pages 132256.
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Affifa Tajammal, Aysha Siddiqa, Ahmad Irfan, Muhammad Azam, Huma Hafeez, Munawar Ali Munawar & Muhammad Asim Raza Basra. (2022) Antioxidant, molecular docking and computational investigation of new flavonoids. Journal of Molecular Structure 1254, pages 132189.
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Neda Shakour, Farzin Hadizadeh, Prashant Kesharwani & Amirhossein Sahebkar. (2021) 3D-QSAR Studies of 1,2,4-Oxadiazole Derivatives as Sortase A Inhibitors. BioMed Research International 2021, pages 1-10.
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B. Kharazian, A.A. Ahmad & A. Mabudi. (2021) A molecular dynamics study on the binding of gemcitabine to human serum albumin. Journal of Molecular Liquids 337, pages 116496.
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Alejandro Castro-Alvarez, Emigdio Chávez-Ángel & Ronald Nelson. (2021) Understanding the Molecular Basis of 5-HT4 Receptor Partial Agonists through 3D-QSAR Studies. International Journal of Molecular Sciences 22:7, pages 3602.
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Debadash Panigrahi, Amiyakanta Mishra & Susanta Kumar Sahu. (2020) Rational in silico drug design of HIV-RT inhibitors through G-QSAR and molecular docking study of 4-arylthio and 4-aryloxy-3-iodopyridine-2(1-H)-one derivative. Beni-Suef University Journal of Basic and Applied Sciences 9:1.
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Shuxiang Li, Shuqun Zhang, Dingyuan Chen, Xuan Jiang, Bin Liu, Hongbin Zhang, Munikishore Rachakunta & Zhili Zuo. (2020) Identification of Novel TRPC5 Inhibitors by Pharmacophore-Based and Structure-Based Approaches. Computational Biology and Chemistry 87, pages 107302.
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Debadash Panigrahi, Amiyakanta Mishra & Susanta Kumar Sahu. (2020) Pharmacophore modelling, QSAR study, molecular docking and insilico ADME prediction of 1,2,3-triazole and pyrazolopyridones as DprE1 inhibitor antitubercular agents. SN Applied Sciences 2:5.
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Anna Rita Sarni & Luciana Baroni. (2019) Milk and Parkinson disease: Could galactose be the missing link. Mediterranean Journal of Nutrition and Metabolism 12:1, pages 91-118.
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Saumya K. Patel, Mohd Athar, Prakash C. Jha, Vijay M. Khedkar, Yogesh Jasrai, Himanshu A. Pandya, Linz-buoy George, Hyacinth Highland & Supriya Sharma. (2019) Assessing the Antimalarial Potentials of Phytochemicals: Virtual Screening, Molecular Dynamics and In-Vitro Investigations. Letters in Drug Design & Discovery 16:3, pages 291-300.
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Yaping Li, Jiale Peng, Yeheng Zhou, Penghua Li, Yingying Li, Xingyong Liu, Abu Nasar Siddique, Li Zhang & Zhili Zuo. (2018) Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1. Computational Biology and Chemistry 76, pages 53-60.
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Mingxing Wang, Wei Li, Ying Wang, Yongbo Song, Jian Wang & Maosheng Cheng. (2018) In silico insight into voltage-gated sodium channel 1.7 inhibition for anti-pain drug discovery. Journal of Molecular Graphics and Modelling 84, pages 18-28.
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Prabodh Ranjan, Mohd Athar, Prakash Chandra Jha & Kari Vijaya Krishna. (2018) Probing the opportunities for designing anthelmintic leads by sub-structural topology-based QSAR modelling. Molecular Diversity 22:3, pages 669-683.
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Shivani Patel, Palmi Modi & Mahesh Chhabria. (2018) Rational approach to identify newer caspase-1 inhibitors using pharmacophore based virtual screening, docking and molecular dynamic simulation studies. Journal of Molecular Graphics and Modelling 81, pages 106-115.
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Manas Ranjan Saha, Priyankar Dey, Indrani Sarkar, Dilip De Sarker, Biswajit Haldar, Tapas Kumar Chaudhuri & Arnab Sen. (2018) Acacia nilotica leaf improves insulin resistance and hyperglycemia associated acute hepatic injury and nephrotoxicity by improving systemic antioxidant status in diabetic mice. Journal of Ethnopharmacology 210, pages 275-286.
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Mohd Athar, Mohsin Y. Lone & Prakash C. Jha. (2017) Theoretical assessment of calix[ n ]arene as drug carriers for second generation tyrosine kinase inhibitors. Journal of Molecular Liquids 247, pages 448-455.
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Somit Dutta, Priyankar Dey, Manas Ranjan Saha, Indrani Sarkar, Rajat Sarkar, John Abinas Mardi, Jiban Barman, Arnab Sen & Tapas Kumar Chaudhuri. (2017) Differential interaction with O 2 and N 2 free-radicals, phytochemical fingerprinting and molecular docking reveals potent antioxidant activities of three major recreational foods of the Indian subcontinent. Journal of Functional Foods 39, pages 112-122.
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