Screening of Optimal Phytoconstituents through In silico Docking, Toxicity, Pharmacokinetic, and Molecular Dynamics Approach for Fighting against Polycystic Ovarian Syndrome

Pavithra Lakshmi Narayanan and Chitra Vellapandian

CPD, 2025, 31, 2085
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Identification of novel CA IX inhibitor: Pharmacophore modeling, docking, DFT, and dynamic simulation

Shakthi Devi Packiapalavesam, Venkatesan Saravanan, Anand A. Mahajan, Mikhlid H. Almutairi, Bader O. Almutairi, Jesu Arockiaraj, Muthu Kumaradoss Kathiravan and S. Karthick Raja Namasivayam

Computational Biology and Chemistry, 2024, 110, 108073
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In Silico Study of Dibenzylidene Cyclohexanone-Based Curcumin Analogs as Potential Inhibitors of Breast Cancer Receptor Proteins

Ranti Kamila Habibie and Ritmaleni .

TOBIOIJ, 2025, 18
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Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, molecular docking, MM-GBSA, and molecular dynamics simulations approach

Neha M. Mhetre, Aniket L. Bhatambrekar, D. Priya, Venkatesan Saravanan, Muthukumaradoss Kathiravan, Krishna S. Shevate, Kalirajan Rajagopal, Kalyani D. Asgaonkar and Trupti S. Chitre

Chemical Physics Impact, 2024, 9, 100769
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Targeting cyclin-dependent kinase 2 CDK2: Insights from molecular docking and dynamics simulation – A systematic computational approach to discover novel cancer therapeutics

Bharath Kumar Chagaleti, Shantha Kumar B., Anjana G.V., Rajakrishnan Rajagopal, Ahmed Alfarhan, Jesu Arockiaraj, Kathiravan Muthu Kumaradoss and S. Karthick Raja Namasivayam

Computational Biology and Chemistry, 2024, 112, 108134
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Design, synthesis, and crystal structure of new C5-substituted pyrazolopyranopyrimidines: In silico studies based on network pharmacology as promising anticancer candidates for lung cancer

Younesse Ait Elmachkouri, Ezaddine Irrou, Joel T. Mague, Ali Oubella, Md Tabish Rehman, Mohamed F. AlAjmi, Hassan Ouachtak, Nada Kheira Sebbar and Mohamed Labd Taha

Journal of Molecular Structure, 2025, 1342, 142800
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Repurposing antiviral drugs targeting the PARP-1 and HER2 pathways with multifaceted impacts through integrated network analysis and molecular mechanics

Uma Maheshwari Mugundan, Praveen Sekar and Rajanandh Muhasaparur Ganesan

Chemical Physics Impact, 2025, 10, 100812
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A novel brominated chalcone derivative as a promising multi-target inhibitor against multidrug-resistant Listeria monocytogenes

B. Haridevamuthu, S.P. Ramya Ranjan Nayak, S. Madesh, L.S. Dhivya, Bharath Kumar Chagaleti, Mukesh Pasupuleti, R. Rajakrishnan, Ahmed Alfarhan, Kathiravan Muthu Kumaradoss and Jesu Arockiaraj

Microbial Pathogenesis, 2024, 196, 106968
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Synthesis, characterization, DFT, and in-Silico analysis of isoxazole-thiazolidinone hybrids: Reactivity and anticancer potential assessed through pharmacological network, molecular dynamics, molecular docking, and ADMET analysis

Ali Altharawi, Mohamed Enneiymy, Younesse Ait Elmachkouri and Taibah Aldakhil

Journal of Molecular Structure, 2025, 1336, 142088
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Screening of potential constituents and its molecular mechanism of Punica granatum against breast cancer using network pharmacology

Santhia Pushbaraj, Chitra Vellapandian and Kathiravan Muthukumaradoss

Netw Model Anal Health Inform Bioinforma, 2025, 14
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Complexes containing zinc: synthesis, characterization, molecular docking, anticipated pkCSM value, and anticipated biological implications

Mohd Washid Khan, Amit K. Shukla, Sahil S. Thakur, Ayush Namdev, Sonam Kachi and Sejal Koshta

ijnrph, 2024, 176
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Hydroxyl chalcone derivative DK02 as a multi‐target‐directed ligand for Alzheimer's disease: A preclinical study in zebrafish

Balasubramanian Haridevamuthu, Ankit Kumar Bharti, Santosh Pushpa Ramya Ranjan Nayak, Dhaareeshwar Narayanan, Dhivya Loganathan Sumathi, Bharath Kumar Chagaleti, Venkatesan Saravanan, Rajakrishnan Rajagopal, Ahmed Alfarhan, Kathiravan Muthu Kumaradoss and Jesu Arockiaraj

British J Pharmacology, 2025, 182, 1582
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In silico exploration of novel EGFR-targeting compounds: integrative molecular modeling, docking, pharmacokinetics, and MD simulations for advancing anti-cervical cancer therapeutics

Auwal Salisu Isa, Adamu Uzairu, Umar Meleh Umar, Muhammad Tukur Ibrahim, Abdullahi Bello Umar, Kamal Tabti and Abdussamad Mukhtar Mohammed

Sci Rep, 2025, 15
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Targeting exon mutations in NSCLC: clinical insights into LAG-3, TIM-3 pathways, and advances in fourth-generation EGFR-TKIs

Koteeswaran Kannan and Sumithra Mohan

Med Oncol, 2025, 42
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Screening of synthesized perimidine compounds for the assessment of antimicrobial potential: in-vitro and in-silico molecular docking and molecular dynamics simulation studies

Nusrat Sahiba, Deepkumar Joshi, Lokesh Kumar Agarwal, Anu Manhas, Pankaj Teli and Shikha Agarwal

Discov. Chem., 2024, 1
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Synthesis of novel N4-substituted and C2-disubstituted 1,4-benzothiazine-1,1-dioxide derivatives: Integrative computational strategies for breast cancer therapy

Ezaddine Irrou, Younesse Ait Elmachkouri, Soukaina El Haddad, Bharath Kumar Chagaleti, Joel T. Mague, Kathiravan MK, Saad H. Alotaibi, Sobhi M. Gomha, Ali Oubella, Ouachtak Hassan, Nada Kheira Sebbar and Mohamed Labd Taha

Journal of Molecular Structure, 2025, 1338, 142310
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Design, synthesis and characterization of novel thiazolidinone derivatives: Insights from a network pharmacology approach for breast cancer therapy

Obaid Afzal and M K Kathiravan

Journal of Molecular Structure, 2025, 1324, 140915
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Exploring the electronic and pharmacological properties of 1,2,3-triazole derivatives: Synthesis, DFT modeling, and AKT1 binding affinity

Yassine Riadi and Mohammed H. Geesi

Arab J Chem, 2025, 18, 322025
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Conformational analysis and spectroscopic properties of antichagasic nifurtimox

Idejan P. Gross, Ana Luiza Lima, Giselle R. Bedogni, Livia Sa-Barreto, Tais Gratieri, Guilherme M. Gelfuso, Claudio J. Salomon and Marcílio Cunha-Filho

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 316, 124346
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Ligand-Based Pharmacophore Modeling and Quantum Computational Approaches for the Development of hCA XII Inhibitor

Venkatesan Saravanan, Bharath Kumar Chagaleti, Shakthi Devi Packiapalavesam and Muthukumaradoss Kathiravan

IEEE Trans. Comput. Biol. Bioinform., 2025, 22, 503
DOI: 10.1109/TCBBIO.2024.3521790

Regulation of oxytocin receptor by zinc coumarin derivatives: a mechanistic approach to alleviate anxiety and enhance folliculogenesis in letrozole-induced PCOS in zebrafish model

Karthikeyan Ramamurthy, Sanjay Gopi, S. Madesh, B. Aswinanand, Preeya Negi, Jubie Selvaraj, Mikhlid H. Almutairi, Bader O. Almutairi, S. Karthick Raja Namasivayam, Kathiravan Muthu Kumaradoss and Jesu Arockiaraj

Computational Biology and Chemistry, 2025, 119, 108610
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Identification of Flavonoid-based Hypoxia-inducible Factor-2 Alpha Inhibitors for the Treatment of Breast Cancer– In silico and In vitro Evidence

Shahinaz, Mursaleen Baba, Ravi Gor, Chandrasudan Ramamurthy, Habeeb Shaik Mohideen, Satish Ramalingam and Thangavel Mahalingam Vijayakumar

ACAMC, 2025, 25, 1359
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Development of Promising CDK5 Inhibitors Using Structure‐Based Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Approach

Amar Ghosh, Suruchi Bhambri, Priyanka Solanki, Prakash C. Jha and Anu Manhas

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202404073

Computational characterization of phytochemical inhibitors targeting cathepsin B for potential cancer therapy: A multi-parametric approach involving molecular docking, DFT and MD simulations study

M. Nandhini, Gopinath Samykannu, C. Pitchumani Violet Mary and S. Vijayakumar

Journal of Molecular Liquids, 2025, 427, 127423
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Molecular dynamics simulation reveals structural insights into isozyme selectivity of carbonic anhydrase XII inhibitors in hypoxic tumor microenvironment

Venkatesan Saravanan, Sathiya Priya Palani, Bharath Kumar Chagaleti, Quan-Ze Gao, Anjana Gopi Valsaladevi and Kathiravan Muthu Kumaradoss

Biochemical and Biophysical Research Communications, 2025, 753, 151471
DOI: 10.1016/j.bbrc.2025.151471

Comparative phytochemical and biological assessment of Punica granatum (pomegranate) peel extracts at different growth stages in the Taif region, Saudi Arabia

Afzal Hussain, Feras Albasha, Nasir A. Siddiqui, Fohad Mabood Husain, Ashok Kumar, Khalid M. AlGhamdi, Syed Rizwan Ahamad, Omer M. Almarfadi, Omar Mohammed Ali Noman, Mohamed Fahad Alajmi and Md. Tabish Rehman

Natural Product Research, 2024, 1
DOI: 10.1080/14786419.2024.2440931

Antimicrobial and DNA Binding Activity of Some Metalloantibiotic Ternary Chelates Synthesized via Green Ball Milling Method, Characterization, SAR, and Drug‐Likeness Prediction

Yasmeen G. Abou El‐Reash, Hela Ferjani, Wafaa S. Abo El‐Yazeed and Rania R. Zaky

Applied Organom Chemis, 2025, 39
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Discovery of novel CDK2 inhibitors for cancer treatment: integrating ligand-based pharmacophore modelling, molecular docking, DFT, ADMET, and molecular dynamics simulation studies

Bharath Kumar Chagaleti, Venkatesan Saravanan and M. K. Kathiravan

Beni-Suef Univ J Basic Appl Sci, 2024, 13
DOI: 10.1186/s43088-024-00577-8

Pyrazolopyrimidine fused thiazolidinone hybrids as CDK2 inhibitors: insights from pharmacophore modeling, docking, DFT and molecular dynamics simulations

Bharath Kumar Chagaleti, Venkatesan Saravanan, Ali Oubella, Saad H. Alotaibi, Ali Altharawi and Kathiravan MK

Journal of Molecular Structure, 2025, 1336, 142009
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Exploring Natural Compound Libraries for Breast Cancer Targets: An In Silico Study

Devakeerthana Mantharachalam, Bharath Kumar Chagaleti, G. V. Anjana and B. Shanthakumar

JNR, 2025, 639
DOI: 10.18311/jnr/2025/45930

Multitargeted molecular docking and dynamics simulation of thymol-based chalcones against cancer protein markers: Synthesis, characterization, and computational study

Yassine Laamari, Abdoullah Bimoussa, Fawzi Mourad, Bharath Kumar Chagaleti, Venkatesan Saravanan, Manal A. Alossaimi, Yassine Riadi, Kathiravan MK, Ali Oubella, Moulay Youssef Ait Itto and Aziz Auhmani

Journal of Molecular Structure, 2024, 1317, 139116
DOI: 10.1016/j.molstruc.2024.139116

Near‐Infrared Imaging Agent ABSi‐148 Alleviates CA IX‐Mediated Hypoxic Fibrosis in Inflammation‐Cancer Transition

Zhi Cao, Jingmin Li, Weibin Hu, Jian Xu, Fengyun Zhao, Yishu Wang, Shuanglin Qin, Ming Liu, Ping Wang, Jingwei Duan, Wensheng Zhou, Zhaowei Ding, Shaohui Tang, Xiaodong Ma and Lisheng Wang

Adv Healthcare Materials, 2025, 14
DOI: 10.1002/adhm.202404935

Exploring the Anti‐Adherence Potential of Skt35 to Combat Catheter‐Associated Staphylococcus aureus Infections: Efficacy, Toxicity and Mechanism of Action

Ramu Meenatchi, Snega Priya, Chakraborty Shreya, Sanjay Gopi, Rajakrishnan Rajagopal, S. Kaliraj, Kathiravan Muthu Kumaradoss and Jesu Arockiaraj

Chemistry & Biodiversity, 2025, 22
DOI: 10.1002/cbdv.202402087

Synthesis, X-ray diffraction, and computational studies of acyclovir and HBG analogs derived from Triazolyl-1,4-benzothiazine and their oxidized forms for breast cancer and SARS-CoV-2

Ezaddine Irrou, Younesse Ait Elmachkouri, Olivier Blaqcue, Ali Oubella, Md Tabish Rehman, Mohamed F. AlAjmi, Nada Kheira Sebbar and Mohamed Labd Taha

Computational Biology and Chemistry, 2025, 118, 108498
DOI: 10.1016/j.compbiolchem.2025.108498

Garcinol as A Promising Therapeutic Candidate for Alzheimer's Disease: Integrated Computational and In Vitro Target Analysis

Abhishek Mishra, Bhabani Sankar Satapathy, Srikanth Gatadi, Malkhed Vasavi, Pratap Kumar Sahu and Vijay Nuthakki

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202501371

Exploring Natural Product Derivatives having Carbonic Anhydrase Inhibitory Activity

Shakthi Devi Packiapalavesam, Venkatesan Saravanan, Pavithra Ramesh, Agilandeswari Devarajan, Muthu Kumaradoss Mohan Maruga Raja and Muthu Kumaradoss Kathiravan

JNR, 2024, 953
DOI: 10.18311/jnr/2024/36071

Identification of novel DNA gyrase inhibitor by combined pharmacophore modeling, QSAR analysis, molecular docking, molecular dynamics, ADMET and DFT approaches

Anguraj Moulishankar, Murugesan Sankaranarayanan, Sundarrajan Thirugnanasambandam, Jothieswari Dhamotharan, Dhanalakshmi Mohanradja and Ponnurengam Malliappan Sivakumar

Acta Tropica, 2024, 260, 107460
DOI: 10.1016/j.actatropica.2024.107460

Thymol-1,2,3-triazole derivatives: Network pharmacology, molecular simulations and synthesis targeting breast cancer

Yassine Laamari, Abdoullah Bimoussa, Bharath Kumar Chagaleti, Venkatesan Saravanan, Saad H. Alotaibi, Fawziah M. Alotaibi, Kathiravan MK, Ali Oubella, Moulay Youssef Ait Itto and Aziz Auhmani

Journal of Molecular Structure, 2025, 1321, 140060
DOI: 10.1016/j.molstruc.2024.140060

Unveiling the anti-diabetic agents by exploring the Hibiscus rosa-sinensus for its therapeutic phyto-constituents: An integrated computer-aided drug designing approach

Uzma Arshad, Nusrat Shafiq, Shagufta Parveen, Vipin Kumar Mishra, Maryam Rashid, Awais Ali and Abdulaziz Alamri

Results in Chemistry, 2025, 17, 102640
DOI: 10.1016/j.rechem.2025.102640

Identification of dual inhibitors of ROCK1 and TGFBR1 for overcoming metastasis: an integrated pharmacophore and docking driven CADD strategy

Bikashita Kalita and Mohane Selvaraj Coumar

In Silico Pharmacol., 2025, 13
DOI: 10.1007/s40203-025-00414-5