| 1 |
Molecular Structure, ft-raman, ir, nlo, nbo, homo–lumo analysis, physicochemical descriptors, adme parameters, and pharmacokinetic bioactivity of 2, 3, 5, 6-tetrachloro-p … |
A Suvitha, MAM El-Mansy, G Kothandan, A Steephen |
Journal of Structural Chemistry |
62 |
2021 |
1339-1356 |
| 2 |
Understanding the dual mechanism of bioactive peptides targeting the enzymes involved in Renin Angiotensin System (RAS): An in-silico approach |
Gunalan, Seshan, Kanagasabai Somarathinam, Jayanti Bhattacharya, Shantkriti Srinivasan, S. M. Jaimohan, Ravi Manoharan, Sowmya Ramachandran, Sekar Kanagaraj, and Gugan Kothandan |
Journal of Biomolecular Structure and Dynamics |
38(17) |
2020 |
5044-5061 |
| 3 |
Crystal structure and hirshfeld surface analysis of 1, 2, 3, triazole bridged pyrrolizidine grafted macrocycle |
Prabhakaran, Perumal, Somarathinam Kanagasabai, Gunalan Seshan, Kothandan Gugan, S. Usharani, and Perumal Rajakumar. |
Chemical Data Collections |
28 |
2020 |
100427 |
| 4 |
Proposing the Promiscuous Protein Structures in JNK1 and JNK3 for Virtual Screening in Pursuit of Potential Leads |
Sailapathi, Ananthasri, Gopinath Murugan, Kanagasabai Somarathinam, Seshan Gunalan, Rahul Jagadeesan, Niyaz Yoosuf, Sekar Kanagaraj, and Gugan Kothandan. |
ACS omega |
5(8) |
2020 |
3969-3978 |
| 5 |
Insights of structure-based pharmacophore studies and inhibitor design against Gal3 receptor through molecular dynamics simulations. |
Seshan, Gunalan, Somarathinam Kanagasabai, Sailapathi Ananthasri, Balaji Kannappan, A. Suvitha, S. M. Jaimohan, Sekar Kanagaraj, and Gugan Kothandan. |
Journal of Biomolecular Structure and Dynamics |
|
2020 |
1-13. |
| 6 |
Evaluation of potential drugs against leishmaniasis targeting catalytic subunit of Leishmania donovani nuclear DNA primase using ligand based virtual screening, docking and molecular dynamics approaches. |
Bhowmik, Deep, Rahul Jagadeesan, Praveen Rai, Rajat Nandi, Kothandan Gugan, and Diwakar Kumar. |
Journal of Biomolecular Structure and Dynamics |
|
2020 |
1-15 |
| 7 |
In-silico studies on Myo inositol-1-phosphate synthase of Leishmania donovani in search of anti-leishmaniasis. |
Sinha, Mousumi, Rahul Jagadeesan, Neeraj Kumar, Satabdi Saha, Gugan Kothandan, and Diwakar Kumar. |
Journal of Biomolecular Structure and Dynamics |
|
2020 |
1-14. |
| 8 |
Berberine and Emodin abrogates breast cancer growth and facilitates apoptosis through inactivation of SIK3-induced mTOR and Akt signaling pathway. |
Ponnusamy, Lavanya, Gugan Kothandan, and Ravi Manoharan. |
Biochimica et Biophysica Acta (BBA)-Molecular Basis of Disease |
1866(11) |
2020 |
165897 |
| 9 |
Crystal structure and hirshfeld surface analysis of 2,2’-Bi-(3-phenyl-2H-1,4-benzothiazine) |
Somarathinam Kanagasabai, Gugan Kothandan, Mandapati Bhargav Reddy, Ramasamy Anandhan, S. Madan Kumar, and S. Usharani |
Chemical Data Collections |
100189 |
2019 |
|
| 10 |
Application of docking and active site analysis for enzyme linked biodegradation of textile dyes. |
Shantkriti Srinivasan, Senthil Kumar Sadasivam, Seshan Gunalan, Gnanendra Shanmugam, Gugan Kothandan |
Environmental Pollution |
248 |
2019 |
599-608 |
| 11 |
Synthesis, X-ray Crystal Structure and DFT Calculations of 2′,4’-dihydro-10H-spiro [anthracene-9,3′-benzo[b][1,4]thiazin]-10-amine and 1,3,5 -triindolyl benzene. |
Kanagasabai Somarathinam , Saravanan Velautham ,Rajakumar Perumal , Saravanan Kandasamy , Shantkriti Srinivasan , E. Gayathri , S.Usharani, Gugan Kothandan* |
Chemical Data Collections |
21 |
2019 |
100227 |
| 12 |
Gas Chromatography-Mass Spectrometry analysis and Docking Studies of Andrographis Paniculata against Dengue Fever |
Kanagasabai Somarathinam, Gugan Kothandan*, Velmurugan Devadasan |
Innovare Journal of Life Sciences |
6 (1) |
2018 |
15-19 |
| 13 |
Unveiling the Accuracy of Homology Modeling to Elucidate the Structure of GPCRs-HIV Co-receptor-CCR5 as a Case Study. |
Vadivelu Aanand, Rajendran Anitha, Somarathinam Kanagasabai, Gunalan Seshan, Changdev G. Gadhe and Gugan Kothandan*. |
Letters in Drug Design and Discovery |
14 |
2017. |
|
| 14 |
Structural insights into the Aedes aegypti aquaporins and aquaglyceroporins an in-silico study. |
Sandhya Sreedharan, Gugan Kothandan and Kavitha Sankaranarayanan. |
Journal of Receptor and Signal Transduction |
36 |
2016 |
543-557. |
| 15 |
In silico study of 1-(4-Phenylpiperazin-1-yl)-2-(1H-pyrazol-1-yl) ethanones derivatives as CCR1 antagonist: Homology modeling, docking and 3D-QSAR approach. |
Pavithra K Balasubramanian, Anand Balupuri, Gugan Kothandan, Seung Joo Cho. |
Bioorganic and medicinal chemistry letters |
24 |
2014 |
928-933. |
| 16 |
Investigation of the Binding Site of CCR2 using 4-Azetidinyl-1-aryl-cyclohexane Derivatives: A Membrane Modeling and Molecular Dynamics Study. |
Gugan Kothandan, Changdev G. Gadhe and Seung Joo Cho. |
Bulletin of Korean chemical Society |
34 |
2014 |
3429 - 3443. |
| 17 |
Nociceptin receptor (NOPR) and its interaction with clinically important agonist molecules: A membrane molecular dynamics simulation study. |
Gugan Kothandan*, Changdev G. Gadhe Anand Balupuri, Jagadeesan Ganapathi and Seung Joo Cho. |
Molecular Biosystem |
10 |
2014 |
3188-3198 |
| 18 |
A combined 3D QSAR and pharmacophore-based virtual screening for the identification of potent p38 MAP kinase inhibitors: an in silico approach. |
Gugan Kothandan, Thirumurthy Madhavan, Changdev G. Gadhe and Seung Joo Cho. |
Medicinal Chemistry Research |
22 |
2013 |
1773 -1787 |
| 19 |
Binding site exploration of CCR5 using in silico methodologies: a 3D-QSAR approach. |
Changdev G Gadhe, Gugan Kothandan and Seung Joo Cho. |
Archives of Pharmacal Research |
36 |
2013 |
6-31 |
| 20 |
Theoretical characterization of Galanin receptor type 3 (Gal3 ) and its interaction with agonist (GALANIN) and antagonists (SNAP 37889 and SNAP 398299): An in silico analysis. |
Gugan Kothandan and Seung Joo Cho., Changdev G Gadhe |
Chemical Biology and Drug Design |
81 |
2013 |
757-774 |
| 21 |
In silico study of desmosdumotin as an anticancer agent: Homology modeling, docking and molecular dynamics simulation approach. |
Changdev G Gadhe, Gugan Kothandan and Seung Joo Cho. |
Anti-Cancer Agents in Medicinal Chemistry |
13 |
2013 |
1636-1644 |
| 22 |
Characterization of Binding Mode of the Heterobiaryl gp120 Inhibitor in HIV-1 Entry: A Molecular Docking and Dynamics Simulation Study. |
Changdev G Gadhe, Gugan Kothandan and Seung Joo Cho. |
Bulletin- Korean Chemical Society |
34 |
2013 |
2466-2472. |
| 23 |
Computational modeling of human coreceptor CCR5 antagonist as a HIV-1 entry inhibitor: using an integrated homology modeling, docking, and membrane molecular dynamics simulation analysis approach. |
Changdev G Gadhe, Gugan Kothandan and Seung Joo Cho. |
Journal of biomolecular structure & dynamics |
31 |
2013 |
1251-1276. |
| 24 |
Molecular insights on TNKS1/TNKS2 and inhibitor-IWR1 interactions. |
Palani Kirubakaran, Gugan Kothandan, Seung J Cho, Karthikeyan Muthusamy. |
Molecular Biosystems |
10 |
2013 |
281-293 |
| 25 |
In silico study on indole derivatives as anti HIV-1 agents: a combined docking, molecular dynamics and 3D-QSAR study. |
Anand Balupuri, Changdev G Gadhe, Pavithra K Balasubramanian, Gugan Kothandan, Seung Joo Cho. |
Archives of Pharmacal Research. |
31 |
2013 |
1001-1015 |
| 26 |
Modeling study of phenylsulfonylfuroxan derivatives as P-gp inhibitors: CoMFA, CoMSIA and HQSAR combined analyses approach. |
Changdev G Gadhe, Gugan Kothandan, Seung Joo Cho. |
Anticancer Agents Med. Chem. |
13 |
2013 |
1636-1644 |
| 27 |
QSAR analysis on PfPK7 inhibitors using HQSAR, CoMFA, and CoMSIA. |
Thirumurthy Madhavan, Gugan Kothandan, Changdev G. Gadhe and Seung Joo Cho. |
Medicinal Chemistry Research |
21 |
2012 |
681-693 |
| 28 |
Structural insights from binding poses of CCR2 and CCR5 with clinically important antagonists: a combined in silico study. |
Gugan Kothandan, Changdev G Gadhe and Seung Joo Cho. |
Plos One |
7 |
2012 |
e32864 |
| 29 |
Large variation in electrostatic contours upon addition of steric parameters and the effect of charge calculation schemes in CoMFA on mutagenicity of MX analogues. |
Changdev G Gadhe, Gugan Kothandan and Seung Joo Cho. |
Molecular Simulation |
38 |
2012 |
861-871. |
| 30 |
Enhancement of P-gylcoprotein modulators of arylmethylaminephenyl derivatives: an integrative modeling approach. |
Thirumurthy Madhavan, Changdev G. gadhe, Gugan Kothandan and Seung Joo Cho. |
Medicinal Chemistry Research |
22 |
2012 |
2511-2523. |
| 31 |
In silico quantitative structure-activity relationship studies on P-gp modulators of tetrahydroisoquinoline-ethyl-phenylamine series. |
Changdev G. Gadhe, Thirumurthy Madhavan, Gugan Kothandan and Seung Joo Cho. |
BMC Structura Biology |
11 |
2011 |
5 |
| 32 |
Binding site analysis of CCR2 through in silico methodologies: docking, CoMFA, and CoMSIA. |
Gugan Kothandan, Changdev G Gadhe, Thirumurthy Madhavan and Seung Joo Cho. |
Chemical Biology and Drug Design |
78 |
2011 |
161-174. |
| 33 |
Various Atomic Charge Calculation Schemes of CoMFA on HIF-1 Inhibitors of Moracin Analogs. |
Thirumurthy Madhavan, Changdev G. Gadhe, Gugan Kothandan and Seung Joo Cho. |
International Journal of Quantum Chemistry |
112 |
2011 |
995-1005. |
| 34 |
Molecular modeling study of HIV-1 gp120 attachment inhibitors. |
Changdev G Gadhe, Gugan Kothandan, Thirumurthy Madhavan and Seung Joo Cho. |
Medicinal Chemistry Research |
21 |
2011 |
1892-1904 |
| 35 |
Docking and 3D-QSAR (quantitative structure activity relationship) studies of flavones, the potent inhibitors of p-glycoprotein targeting the nucleotide bindin domain. |
Gugan Kothandan, Changdev G Gadhe, Thirumurthy Madhavan, Cheol Hee Choi and Seung Joo Cho. |
European journal of medicinal chemistry |
46 |
2011 |
4078-4088 |
| 36 |
3D-QSAR studies of JNK1 inhibitors utilizing various alignment methods. |
Thirumurthy Madhavan, Jae Yoon Chung, Gugan Kothandan, Changdev G Gadhe, Seung Joo Cho. |
Chemical Biology and Drug Design |
79 |
2011 |
53-67 |
| 37 |
Various Partial Charge Schemes on 3D-QSAR Models for P-gp Inhibiting Adamantyl Derivatives. |
Changdev G Gadhe, Thirumurthy Madhavan, Gugan Kothandan, Tae-Bum Lee, Kyeong Lee and Seung Joo Cho. |
Bulletin of Korean Chemical Society |
32 |
2010 |
1604-1612. |
| 38 |
Ligand Based CoMFA, CoMSIA and HQSAR Analysis of CCR5 Antagonists. |
Changdev G Gadhe, Sung Haeng Lee, Thirumurthy Madhavan, Gugan Kothandan, Dubok Choi and Seung Joo Cho. |
Bulletin of Korean Chemical Society |
31 |
2010 |
2761-2770. |
| 39 |
Magnolol Inhibits LPS-induced NF-êB/Rel Activation by Blocking p38 Kinase in Murine Macrophages. |
Mei Hong Li, Gugan Kothandan, Seung Joo Cho, Pham Thi Thu Huong, Yong Hai Nan, Kun Yeong Lee, Song Yub Shin, Sung Su Yea and Young Jin Jeon. |
Korean Journal of Physiology and Pharmacology |
14 |
2010 |
353-358. |