Advanced search
Publication Cover
Journal of Biomolecular Structure and Dynamics Volume 37, 2019 - Issue 4
Journal homepage
639
Views
32
CrossRef citations to date
0
Altmetric
Research Article

Identification of selective MMP-9 inhibitors through multiple e-pharmacophore, ligand-based pharmacophore, molecular docking, and density functional theory approaches

Srabanti JanaPharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi221005, IndiaORCID Iconhttp://orcid.org/0000-0001-8582-6829
ORCID Icon &
Sushil K. SinghPharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi221005, IndiaCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0003-0473-5824
ORCID Icon
Pages 944-965 | Received 30 Oct 2017, Accepted 15 Feb 2018, Published online: 09 Mar 2018

Citations (32)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (16)

Rizone Al Hasib, Md. Chayan Ali, Md Habibur Rahman, Sabbir Ahmed, Shaharin Sultana, Sadia Zannat Summa, Mst. Sharmin Sultana Shimu, Zinia Afrin & Mohammad Abu Hena Mostofa Jamal. (2023) Integrated gene expression profiling and functional enrichment analyses to discover biomarkers and pathways associated with Guillain-Barré syndrome and autism spectrum disorder to identify new therapeutic targets. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-23.
Read now
Arbaz Sujat Shaikh, Aaftaab Sethi, Priyanka N. Makhal, Brijesh Rathi & Venkata Rao Kaki. (2023) Quest for selective MMP9 inhibitors: a computational approach. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
Read now
Ying Chen, Ying Wang, Sheng-Chang Luo, Xiang Zheng, Ranjith Kumar Kankala, Shi-Bin Wang & Ai-Zheng Chen. (2022) Advances in Engineered Three-Dimensional (3D) Body Articulation Unit Models. Drug Design, Development and Therapy 16, pages 213-235.
Read now
Muthu Kumar Thirunavukkarasu & Ramanathan Karuppasamy. (2022) Drug repurposing combined with MM/PBSA based validation strategies towards MEK inhibitors screening. Journal of Biomolecular Structure and Dynamics 40:22, pages 12392-12403.
Read now
Velu Shunmuga Priya, Dhinakararajan Pradiba, Murali Aarthy, Sanjeev Kumar Singh, Anant Achary & Mani Vasanthi. (2021) In-silico strategies for identification of potent inhibitor for MMP-1 to prevent metastasis of breast cancer. Journal of Biomolecular Structure and Dynamics 39:18, pages 7274-7293.
Read now
Kartik Mitra, Prasanth Ghanta, Sushank Acharya, Gayathri Chakrapani, Basavaraju Ramaiah & Mukesh Doble. (2021) Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular dynamics based drug repositioning and phytochemical leads. Journal of Biomolecular Structure and Dynamics 39:16, pages 6324-6337.
Read now
S. Das, S.A. Amin & T. Jha. (2021) Insight into the structural requirement of aryl sulphonamide based gelatinases (MMP-2 and MMP-9) inhibitors – Part I: 2D-QSAR, 3D-QSAR topomer CoMFA and Naïve Bayes studies – First report of 3D-QSAR Topomer CoMFA analysis for MMP-9 inhibitors and jointly inhibitors of gelatinases together. SAR and QSAR in Environmental Research 32:8, pages 655-687.
Read now
Neha Sharma, Mala Sharma, Qazi Inamur Rahman, Salman Akhtar & Mohd Muddassir. (2021) Quantitative structure activity relationship and molecular simulations for the exploration of natural potent VEGFR-2 inhibitors: an in silico anti-angiogenic study. Journal of Biomolecular Structure and Dynamics 39:8, pages 2806-2823.
Read now
Sehrish Jamal, Ayaz Ahmed & Syed Tarique Moin. (2021) Evaluation of a sesquiterpene as possible drug lead against gelatinases via molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 39:5, pages 1645-1660.
Read now
Adhikesavan Harikrishnan, V. Veena, B. Lakshmi, R. Shanmugavalli, Sonia Theres, C. N. Prashantha, Tanya Shah, K. Oshin, Ringu Togam & Sisir Nandi. (2021) Atranorin, an antimicrobial metabolite from lichen Parmotrema rampoddense exhibited in vitro anti-breast cancer activity through interaction with Akt activity. Journal of Biomolecular Structure and Dynamics 39:4, pages 1248-1258.
Read now
Kodidasu Satish Kumar, Ravichandiran Velayutham & Kuldeep K. Roy. (2020) A systematic computational analysis of human matrix metalloproteinase 13 (MMP-13) crystal structures and structure-based identification of prospective drug candidates as MMP-13 inhibitors repurposable for osteoarthritis. Journal of Biomolecular Structure and Dynamics 38:10, pages 3074-3086.
Read now
Anjali Patel, Sanjay Tiwari & Prafulla K. Jha. (2020) Molecular interaction between bi-antennary phenylboronic acid and sialic acid using density functional theory and multi-time scale trajectories. Journal of Biomolecular Structure and Dynamics 38:4, pages 1242-1247.
Read now
Cai Yao, Binbin Chen, Zhengzhong Kang, Yingchun Liu, Xianrong Qi & Qi Wang. (2020) Binding, selectivity and sequence recognition of matrix metalloproteinase-2 to oligopeptides. Journal of Biomolecular Structure and Dynamics 38:1, pages 275-282.
Read now
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.
Read now
Mehreen Zaka, Bilal Haider Abbasi & Serdar Durdagi. (2019) Novel tumor necrosis factor-α (TNF-α) inhibitors from small molecule library screening for their therapeutic activity profiles against rheumatoid arthritis using target-driven approaches and binary QSAR models. Journal of Biomolecular Structure and Dynamics 37:9, pages 2464-2476.
Read now
Shalini Saxena, Laxman Durgam & Lalitha Guruprasad. (2019) Multiple e-pharmacophore modelling pooled with high-throughput virtual screening, docking and molecular dynamics simulations to discover potential inhibitors of Plasmodium falciparum lactate dehydrogenase (PfLDH). Journal of Biomolecular Structure and Dynamics 37:7, pages 1783-1799.
Read now

Articles from other publishers (16)

Zainab Ahmed Rashid & Sanaa K. Bardaweel. (2023) Novel Matrix Metalloproteinase-9 (MMP-9) Inhibitors in Cancer Treatment. International Journal of Molecular Sciences 24:15, pages 12133.
Crossref
Smita Kumari & Pravir Kumar. (2023) Design and Computational Analysis of an MMP9 Inhibitor in Hypoxia-Induced Glioblastoma Multiforme. ACS Omega 8:11, pages 10565-10590.
Crossref
Sandip Kumar Baidya, Suvankar Banerjee, Nilanjan Adhikari & Tarun Jha. (2022) Selective Inhibitors of Medium-Size S1′ Pocket Matrix Metalloproteinases: A Stepping Stone of Future Drug Discovery. Journal of Medicinal Chemistry 65:16, pages 10709-10754.
Crossref
Khawla Bechlem, Malika Berredjem, Seif Eddine Djouad, Tan Ouk Sothea, Sofiane Bouacida, Christelle Marminon, Taibi Ben Hadda, Jaques Lebreton & Abdeslem Bouzina. (2022) Novel N-acylsulfamoyl-oxazolidin-2ones: Synthesis, antitumor activity, X-ray crystallographic study, molecular docking and POM analyses. Journal of Molecular Structure 1262, pages 132935.
Crossref
Linda M. Mohamed, Maha M. Eltigani, Marwa H. Abdallah, Hiba Ghaboosh, Yousef A. Bin Jardan, Osman Yusuf, Tilal Elsaman, Magdi A. Mohamed & Abdulrahim A. Alzain. (2022) Discovery of novel natural products as dual MNK/PIM inhibitors for acute myeloid leukemia treatment: Pharmacophore modeling, molecular docking, and molecular dynamics studies. Frontiers in Chemistry 10.
Crossref
Binbin Chen, Zhengzhong Kang, En Zheng, Yingchun Liu, James W. Gauld & Qi Wang. (2021) Hydrolysis Mechanism of the Linkers by Matrix Metalloproteinase-9 Using QM/MM Calculations. Journal of Chemical Information and Modeling 61:10, pages 5203-5211.
Crossref
S. Saranyadevi. (2021) Multifaceted targeting strategies in cancer against the human notch 3 protein: a computational study. In Silico Pharmacology 9:1.
Crossref
Bharat Kumar Reddy Sanapalli, Vidyasrilekha Yele, Srikanth Jupudi & Veera Venkata Satyanarayana Reddy Karri. (2021) Ligand-based pharmacophore modeling and molecular dynamic simulation approaches to identify putative MMP-9 inhibitors. RSC Advances 11:43, pages 26820-26831.
Crossref
Vijay Kumar Patel & Harish Rajak. (2021) Structural Investigations of Aroylindole Derivatives through 3D-QSAR and Multiple Pharmacophore Modeling for the Search of Novel Colchicines Inhibitor. Letters in Drug Design & Discovery 18:2, pages 131-142.
Crossref
Subha Mondal, Suvankar Banerjee, Sk. Abdul Amin & Tarun Jha. (2020) Structural analysis of arylsulfonamide-based carboxylic acid derivatives: a QSAR study to identify the structural contributors toward their MMP-9 inhibition. Structural Chemistry 32:1, pages 417-430.
Crossref
Mirensha Yakufu, Renaguli Hailiwu, Yuanyuan Cong, Ayijiang Habaike, Xiaomei Wang & Palida Abulizi. (2021) Antitumor activity of flavonoids from Alpinia officinarum hance on gastric cancer . European Journal of Inflammation 19, pages 205873922110511.
Crossref
Mengjie Rui, Hui Pang, Wei Ji, Siqi Wang, Xuefei Yu, Lilong Wang & Chunlai Feng. (2020) Development of simultaneous interaction prediction approach (SiPA) for the expansion of interaction network of traditional Chinese medicine. Chinese Medicine 15:1.
Crossref
Ravi Kumar Rajan & M. Ramanathan. (2020) Identification and neuroprotective evaluation of a potential c-Jun N-terminal kinase 3 inhibitor through structure-based virtual screening and in-vitro assay. Journal of Computer-Aided Molecular Design 34:6, pages 671-682.
Crossref
Subha Mondal, Nilanjan Adhikari, Suvankar Banerjee, Sk Abdul Amin & Tarun Jha. (2020) Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview. European Journal of Medicinal Chemistry 194, pages 112260.
Crossref
Honeymae C. Alos, Junie B. Billones, Ross D. Vasquez & Agnes L. Castillo. (2020) Antiangiogenesis Potential of Alpinumisoflavone as an Inhibitor of Matrix Metalloproteinase-9 (MMP-9) and Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2). Current Enzyme Inhibition 15:3, pages 159-178.
Crossref
Srabanti Jana, Ankit Ganeshpurkar & Sushil Kumar Singh. (2018) Multiple 3D-QSAR modeling, e-pharmacophore, molecular docking, and in vitro study to explore novel AChE inhibitors . RSC Advances 8:69, pages 39477-39495.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.