The structural, functional, and dynamic effect of Tau tubulin kinase1 upon a mutation: A neuro‐degenerative hotspot

Shahzaib Ahamad, Kanipakam Hema, Vijay Kumar and Dinesh Gupta

J of Cellular Biochemistry, 2021, 122, 1653
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Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2

Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel and Akram M. Elkashlan

Sci Rep, 2024, 14
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Computational identification of potential tau tubulin kinase 1 (TTBK1) inhibitors: a structural analog approach

Kaathambari Purushothaman, Esaimozhi Sivasankar, Monika Krishnamoorthy, Keerthana Karunakaran and Rajiniraja Muniyan

In Silico Pharmacol., 2024, 12
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The identification of c-Abl inhibitors as potential agents for Parkinson’s disease: a preliminary in silico approach

Emdormi Rymbai, Dhritiman Roy, Srikanth Jupudi and Venkatesan Srinivasadesikan

Mol Divers, 2024, 28, 4051
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Structure-based identification of novel inhibitors targeting the enoyl-ACP reductase enzyme of Acinetobacter baumannii

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Sci Rep, 2023, 13
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Exploring the DPP IV inhibitory potential: molecular docking and dynamic simulations of pyridine-3-carboxylic acid and pyrrolidine-2-carboxylic acid analogs

Harshada H. Puranik, Asha B. Thomas, Kiran Bharat Lokhande, Ashish Shrivastava, Ashutosh Singh, Venkateswara K. Swamy and Sohan S. Chitlange

Journal of Biomolecular Structure and Dynamics, 2024, 1
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Scutellaria Baicalensis Georgi Stem and Leaf Flavonoids Ameliorate the Learning and Memory Impairment in Rats Induced by Okadaic Acid

Shuai Ma, Cong-Cong Xu, Yong-Cai Dong, Cai-Xia Li and Ya-Zhen Shang

CCHTS, 2025, 28, 263
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Exploring the molecular mechanism of Dioscorea alata L. for the treatment of menstrual disorders using network pharmacology and molecular docking

Rajendran Silambarasan, A. Kasthuri Nair, Gomathi Maniyan, R. Vijaya, Reshma V.R. Nair, J. Hareendran Nair, S. Nishanth Kumar and Shan Sasidharan

Heliyon, 2025, 11, e42582
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Identification of Novel Thiazolidinedione Based Pancreatic Lipase Inhibitors for the Management of Obesity Using In Silico Approach

Rakesh Khator, Yogesh Singh, Vivek Asati and Vikramdeep Monga

ChemistrySelect, 2024, 9
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Synchronized temporal-spatial analysis via microscopy and phosphoproteomics (STAMP) of quiescence

Mohammad Ovais Azizzanjani, Rachel E. Turn, Anushweta Asthana, Karen Y. Linde-Garelli, Lucy Artemis Xu, Leilani E. Labrie, Mohammadamin Mobedi and Peter K. Jackson

Sci. Adv., 2025, 11
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Paeonol Attenuates Atherosclerosis by Inhibiting Vascular Smooth Muscle Cells Senescence via SIRT1/P53/TRF2 Signaling Pathway

Min Zhou, Xiaolin Ma, Menglong Gao, Hongfei Wu, Yarong Liu, Xiaoyan Shi and Min Dai

Molecules, 2024, 29, 261
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Unraveling the potential of Epicatechin gallate from crataegus oxyacantha in targeting aberrant cardiac Ca2+ signalling proteins: an in-depth in-silico investigation for heart failure therapy

J. Praveen, M. Anusuyadevi and K. S. Jayachandra

Journal of Biomolecular Structure and Dynamics, 2024, 1
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Identification of Novel Tau-Tubulin Kinase 2 Inhibitors Using Computational Approaches

Shahzaib Ahamad, Kanipakam Hema and Dinesh Gupta

ACS Omega, 2023, 8, 13026
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Dissecting the effect of ALS mutation S375G on the conformational properties and aggregation dynamics of TDP-43370-375 fragment

Zhengdong Xu, Jianxin Zhang, Jiaxing Tang, Yehong Gong, Yu Zou and Qingwen Zhang

Biophysical Chemistry, 2024, 310, 107230
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Synthetic and Biological Studies of Some Pyrrolidine-Tethered Novel Aurones against Digestive Enzymes

Sanjeev Kumar, Bhavna Saroha, Ekta Lathwal, Gourav Kumar, Priyanka Arya, Neera Raghav, Ramesh Kumar and Suresh Kumar

COC, 2023, 27, 1821
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Discovery of 5‐(1‐benzyl‐1H‐imidazol‐4‐yl)‐1,2,4‐oxadiazole derivatives as novel RIPK1 inhibitors via structure‐based virtual screening

Yanzhen Yu, Yunzhen Hu, Huihui Yan, Xin Zeng, Haodong Yang, Lei Xu and Rong Sheng

Drug Development Research, 2024, 85
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Graph Theoretical Network Analysis and Pharmacoinformatics-Based Investigation of Bioactive Compounds from Semecarpus anacardium Linn. for Alzheimer’s Disease

Muniyandi Vijayalakshmi, Velmurugan Sundarapandian, Velayutham Siva Bharathi, Parasuraman Pavadai, Krishnan Sundar, Selvaraj Kunjiappan and Sureshbabu Ram Kumar Pandian

J. Comput. Biophys. Chem., 2025, 24, 287
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Bioactivity predictions and virtual screening using machine learning predictive model

Noor Fatima Siddiqui, Pinky Vishwakarma, Shikha Thakur and Hemant R. Jadhav

Journal of Biomolecular Structure and Dynamics, 2025, 43, 3909
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Identification of PARP12 Inhibitors By Virtual Screening and Molecular Dynamics Simulations

Tahani M. Almeleebia, Shahzaib Ahamad, Irfan Ahmad, Ahmad Alshehri, Ali G. Alkhathami, Mohammad Y. Alshahrani, Mohammed A. Asiri, Amir Saeed, Jamshaid Ahmad Siddiqui, Dharmendra K. Yadav and Mohd Saeed

Front. Pharmacol., 2022, 13
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Molecular modeling, dynamics simulation and docking studies of malate synthase G as a potential drug target against Mycobacterium abscessus subsp. bolletii

Rohit Sahu, Satendra Singh, Budhayash Gautam and Pramod Kumar Yadav

J Proteins Proteom, 2025, 16, 331
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phosaa14SB and phosaa19SB: Updated Amber Force Field Parameters for Phosphorylated Amino Acids

Lauren E. Raguette, Abbigayle E. Cuomo, Kellon A. A. Belfon, Chuan Tian, Victoria Hazoglou, Gabriela Witek, Stephen M. Telehany, Qin Wu and Carlos Simmerling

J. Chem. Theory Comput., 2024
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Non-synonymous SNPs variants of PRKCG and its association with oncogenes predispose to hepatocellular carcinoma

Fizzah Abid, Khushbukhat Khan, Yasmin Badshah, Naeem Mahmood Ashraf, Maria Shabbir, Arslan Hamid, Tayyaba Afsar, Ali Almajwal and Suhail Razak

Cancer Cell Int, 2023, 23
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In silico fragment-based design and pharmacophore modelling of therapeutics against dengue virus envelope protein

Dwaipayan Chaudhuri, Satyabrata Majumder, Joyeeta Datta and Kalyan Giri

In Silico Pharmacol., 2024, 12
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Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation

Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Jin-Hee Han, Won Sun Park, Mubashir Hassan, Andrzej Kloczkowski, Wanjoo Chun and Cheorl-Ho Kim

PLoS ONE, 2024, 19, e0315245
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Phytochemical profiling and evaluation of the antidiabetic potential of Ichnocarpus frutescens (Krishna Sariva): kinetic study, molecular modelling, and free energy approach

Sonali Kumari, Ravi Saini and Abha Mishra

Journal of Biomolecular Structure and Dynamics, 2024, 42, 8712
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Chemical, biological and in silico assessment of date (P. dactylifera L.) fruits grown in Ha’il region

Abdulmohsen Khalaf Dhahi Alsukaibi, Khalaf M. Alenezi, Ashanul Haque, Irfan Ahmad, Mohd Saeed, Mahima Verma, Irfan Ahmad Ansari and Ming-Fa Hsieh

Front. Chem., 2023, 11
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Design and Synthesis of Oxazole‐Linked Pyrazole Chalcone Derivatives: In‐Vitro Anticancer Evaluation and In‐Silico Molecular Docking Studies

Singamsetty Rangaswamy, Reddymasu Sreenivasulu, Mandava Bhuvan Tej, Vankayala Ramesh Babu, Ravi Kumar Kapavarapu and V. D. N. Kumar Abbaraju

ChemistrySelect, 2023, 8
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