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The shielding effect of metal complexes on the binding affinities of ligands to metalloproteins

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Evaluation of a sesquiterpene as possible drug lead against gelatinases via molecular dynamics simulations

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Experimental and computational insights on the recognition mechanism between the estrogen receptor α with bisphenol compounds

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Arch Toxicol, 2017, 91, 3897
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Biomolecular Basis of Matrix Metallo Proteinase-9 Activity

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Future Med. Chem., 2018, 10, 1093
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Designing new generation of potent inhibitors against membrane-type matrix metalloproteinase-2: a computational effort against multiple myeloma

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Journal of Biomolecular Structure and Dynamics, 2020, 38, 3879
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Sensory Perception of Non‐Deuterated and Deuterated Organic Compounds

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Chemistry A European J, 2021, 27, 1046
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Discovery of novel dihydro-pyrimidine hybrids: insight into the design, synthesis, biological evaluation and absorption, distribution, metabolism and excretion studies

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Molecular Dynamics Simulations Identify Tractable Lead-like Phenyl-Piperazine Scaffolds as eIF4A1 ATP-competitive Inhibitors

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ACS Omega, 2021, 6, 24432
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Recent advances in anticancer mechanisms of molecular glue degraders: focus on RBM39-dgrading synthetic sulfonamide such as indisulam, E7820, tasisulam, and chloroquinoxaline sulfonamide

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Insight on Ameliorative Role of Selenium Nanoparticles and Niacin in Wound Healing on Adult Female Albino Mice

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CCB, 2020, 14, 169
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Synthesis of novel isostere analogues of naphthyridines using CuI catalyst: DFT computations (FMO, MEP), molecular docking and ADME analysis

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Novel Cephalosporins Against the Main Protease of SARS CoV (Mpro O, MproWT): Molecular Docking and DFT Study

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Stimulation of heat shock protein 90 chaperone function through binding of a novobiocin analog KU-32

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Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II

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IJMS, 2020, 21, 1253
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Allosterically Coupled Multisite Binding of Testosterone to Human Serum Albumin

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Sulfonamides as anticancer agents: A brief review on sulfonamide derivatives as inhibitors of various proteins overexpressed in cancer

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Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment

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MMP-14 degrades tropoelastin and elastin

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Biochimie, 2019, 165, 32
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Differential regulation of MMP activity by TGFβ1 in fast- and slow- twitch muscle repair: insights from EDL and soleus muscle-derived myoblasts

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Prediction of Protein−compound Binding Energies from Known Activity Data: Docking‐score‐based Method and its Applications

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Molecular Informatics, 2018, 37
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Dual function of quercetin as an MMP inhibitor and crosslinker in preventing dentin erosion and abrasion: An in situ/in vivo study

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Dental Materials, 2022, 38, e297
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Computational insights on agonist and antagonist mechanisms of estrogen receptor α induced by bisphenol A analogues

Huiming Cao, Ling Wang, Mengxi Cao, Tong Ye and Yuzhen Sun

Environmental Pollution, 2019, 248, 536
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Docking study for assessment of wound healing potential of isosakuratenin isolated from Chromolaena odorata: An In-silico approach

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Specific matrix metalloproteinases and calcification factors are associated with the vulnerability of human carotid plaque

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Exp Ther Med, 2018
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Molecular interactions of tannic acid and matrix metalloproteinases 2 and 9

Ya-Tang Chiang, Yu-Bai Xiao, Shan-hui Hsu, Shu-Wei Chang and Chia-Ching Chou

Computational and Structural Biotechnology Journal, 2023, 21, 2792
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A Computational QSAR, Molecular Docking and In Vitro Cytotoxicity Study of Novel Thiouracil-Based Drugs with Anticancer Activity against Human-DNA Topoisomerase II

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A novel piperazine derivative that targets hepatitis B surface antigen effectively inhibits tenofovir resistant hepatitis B virus

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Computational screening and qsar study of bastadins as acat1 inhibitors

Nabila Taib and Noureddine Tchouar

IJCESEN, 2025, 11
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Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular docking approach

Kamlesh Kumari, Ajay Kumar, Indra Bahadur and Prashant Singh

J of Physical Organic Chem, 2021, 34
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Novel peptide inhibitor of matrix Metalloproteinases-1 from pufferfish skin collagen hydrolysates and its potential Photoprotective activity via the MAPK/AP-1 signaling pathway

Bei Chen, Shuilin Cai, Lulu Cui, Ting Yu, Kun Qiao, Yongchang Su, Min Xu, Haiyan Tang, Shuji Liu, Ming Yang and Zhiyu Liu

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Computational and Experimental Progress on the Structure and Chemical Reactivity of Procyanidins: Their Potential as Metalloproteinases Inhibitors

Ana María Mendoza-Wilson and René Renato Balandrán-Quintana

COC, 2019, 23, 1403
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Investigation of the Skin Anti-photoaging Potential of Swertia chirayita Secoiridoids Through the AP-1/Matrix Metalloproteinase Pathway by Molecular Modeling

Pathomwat Wongrattanakamon, Piyarat Nimmanpipug, Busaban Sirithunyalug, Wantida Chaiyana and Supat Jiranusornkul

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Selected Matrix Metalloproteinases (MMP-2, MMP-7) and Their Inhibitor (TIMP-2) in Adult and Pediatric Cancer

Aleksandra Kaczorowska, Natalia Miękus, Joanna Stefanowicz and Elżbieta Adamkiewicz-Drożyńska

Diagnostics, 2020, 10, 547
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Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies

Brigitta Elsässer and Peter Goettig

IJMS, 2021, 22, 3232
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Factors Impacting the Gastrointestinal Digestive Enzymes Fate of Magnesium Oxide Clusters: In Silico Characterization

Ghulam Haydar, Ataf Ali Altaf, Aqsa Iqbal, Uzma Hashmat and Samia Kausar

Chemistry & Biodiversity, 2025
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In-silicostrategies for identification of potent inhibitor for MMP-1 to prevent metastasis of breast cancer

Velu Shunmuga Priya, Dhinakararajan Pradiba, Murali Aarthy, Sanjeev Kumar Singh, Anant Achary and Mani Vasanthi

Journal of Biomolecular Structure and Dynamics, 2021, 39, 7274
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Deciphering structural stability and binding mechanisms of potential antagonists with smoothened protein

Noopur Sinha, Saikat Chowdhury and Ram Rup Sarkar

Journal of Biomolecular Structure and Dynamics, 2018, 36, 2917
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