Pharmaceutical Science, Drug Discovery, General Pharmacology, Toxicology and Pharmaceutics, Toxicology
8
Scopus Publications
232
Scholar Citations
7
Scholar h-index
7
Scholar i10-index
Scopus Publications
QSAR modeling of isoquinoline derivatives having AKR1C3 inhibitory activity: Lead optimization Papichettypalle Gopinath, Dwivedi Ashish ranjan, Beda Durgaprasad, Karkara Bidhuhusan, Pathuri Raghuveer, Godela RamReddy, Kasula Ramalingeswara Rao, Dontireddy Ravisankara Reddy, Sibala Subramanyam Journal of Applied Pharmaceutical Science, 2024 Aldo-keto reductase 1C3 is a promising drug target for castration-resistant prostate cancer. In the present study, quantitative structure-activity relationship studies were carried out by QSARINS software on 3-(3, 4-dihydroisoquinolin-2(1H)-yl sulfonyl) benzoic acid derivatives having AKR1C3 inhibitory activity. The developed Quantitative Structure-activity relationship (QSAR) model suggests that the descriptors play key roles and are extremely helpful in predicting bioactivity. The best model shows validated statistical values, and residual information predicts the obtained model is robust, stable, and can be utilized to the extent of a novel series of isoquinoline derivatives.
Imidazooxazine moiety as polyketide synthase 13 inhibitors targeting tuberculosis B. Shanthakumar, P. Gopinath, Bharath Kumar Chagaleti, Venkatesan Saravanan, Senthil Kumar Palaniappan, Saeedah Musaed Almutairi, Dina S. Hussein, Yasmine Hamdy Eisa, M.K. Kathiravan, Jesu Arockiaraj Journal of King Saud University Science, 2024 Recently, imidazooxazines have attracted more attention due to their therapeutic potential against tuberculosis (TB). The present study aimed to identify and develop potential inhibitors against Pks13-TE to combat the antimicrobial drug resistance of TB. Computer-aided drug design is a more highly valued technology than the traditional drug discovery approach. Herein, we computationally investigated a chemical dataset using QSAR models and virtually screened novel leads of imidazooxazines against the thioesterase domain, further subjecting them to molecular docking and dynamics simulation. The present study identified two molecules, 1 and 3, promising leads with minimum energy conformations of −7.63 and −7.62 kcal, respectively, providing structural insight into Pks13 inhibition. The average values of MolSA, SASA, and PSA for molecules 1 and 3 were 382.41 Å, 77.65 Å, and 195.54 Å and 386.24 Å, 71.105 Å, and 184.46 Å, respectively. In conclusion, our research has demonstrated that imidazoxazines are promising leads to combat the resistance problem of TB. Among the two potent molecules 1 and 3, molecule 1 displayed favourable interactions in the active site with good stability, as confirmed by the RMSD, RMSF, RoG, H-bond, and SASA analyses. The Molecule 1 protein complex showed two strong hydrogen bonds, effectively maintained for 80–85 % of the simulation time, indicating its stability and potency. The identified two molecules and their conformations were highly stable; hence, these findings provide valuable insight into the evolution of new therapeutic agents to address the growing problem of TB and its resistance.
Structural Insights into Pyrazoles as Agents against Anti-inflammatory and Related Disorders Deivasigamani Priya, Papichettypalle Gopinath, Loganathan Sumathi Dhivya, Anandan Vijaybabu, Manoharan Haritha, Senthilkumar Palaniappan, Muthu K. Kathiravan Chemistryselect, 2022 Pyrazole moiety is considered as the most important therapeutic agent for the treatment of inflammation and inflammation associated cancers. Celecoxib, Ramifenazone, Rimonabant and Lonazolac are some of the commercially available pyrazole moieties which are potent COX‐2 inhibitors and also acts in inhibiting various cancers. Recently there are numerous reviews on the biological significance of pyrazole derivatives. However, this review discusses pyrazole derivatives possessing anti‐inflammatory and anticancer activity (COX inhibition) and also illustrates the recent updates on pyrazole research emphasizing on the medicinal chemistry aspects such as the key structural fragments required for the biological activity. There are series of pyrazoles like di‐substituted, tri‐substituted, tetra‐substituted pyrazoles, pyrazole hydrazones, pyrazoles bearing various other heterocycles, bicyclic fused pyrazoles, tricyclic fused pyrazoles, and miscellaneous class of pyrazoles. All these pyrazoles are being researched as COX inhibitors, anti‐inflammatory and against related disorders like cancer.
MOLECULAR FIELD-BASED QSAR STUDIES AND DOCKING ANALYSIS OF MERCAPTOQUINAZOLINONE BENZENE SULFONAMIDE DERIVATIVES AGAINST hCA XII P. Gopinath, M. K. Kathiravan Rasayan Journal of Chemistry, 2022 Selective targeting of the tumor-associated hCA XII isozyme is a promising strategy to obtain effective and safer agents in cancer therapy. A series of mercapto-quinazolinone benzene sulfonamide derivatives were subjected to molecular field analysis to derive 3D-QSAR models. Structural properties such as physicochemical, topological, electro-topological, and quantum-chemical descriptors were calculated using the Molecular Design Suite of V-life MDS 4.6 Software. The contour map generated from the SA-kNN model explains the significance of electrostatic and steric descriptors for hCA XII binding interaction. Molecular docking studies favored structural insights in association with QSAR. Most interacting residues Asn67, Gln92, Thr199 and His119 stabilized the compounds in the active pocket. The results suggest structural insights as well as highlight the key binding features of mercaptoquinazolinone benzene sulfonamide derivatives against hCA XII which can be utilized for the design and development of potent leads.
QSAR and docking studies on Triazole Benzene Sulfonamides with human Carbonic anhydrase IX inhibitory activity P. Gopinath, M.K. Kathiravan Journal of Chemometrics, 2019 Cancer is the second leading cause of death worldwide, and breast cancer accounts for 2.09 million cases in the year 2018. Hypoxia‐related human carbonic anhydrase IX enzyme was found to play a key role in metastasis also. In this view, quantitative structure activity relationship (QSAR) studies were carried out by QSARINS on triazole benzene sulfonamide derivatives for carbonic anhydrase IX inhibitory activity targeting breast cancer. A new scope to explore 3D‐MoRSE descriptors in carbonic anhydrase inhibition has been initiated by this study. The best model 3 generated includes five variables MoRSEV22, MoRSEC17, MoRSEV1, MoRSEC4, and MoRSEE2 with statistical values R2 = 0.7852, CCCtr = 0.8797, Q2LOO = 0.7237, Q2LMO = 0.7071, CCCcv = 0.8472, R2ext = 0.7894, and CCCext = 0.8784. The developed QSAR model suggests that the atomic volume, atomic charges, and Sanderson's electronegativity play key roles and were extremely helpful in designing and optimizing the lead. Molecular docking studies were performed using Autodock v 4.2.6 and the residues of active site region involving both hydrophilic and hydrophobic parts interacted with best predicted active compounds 1d, 3e, 6f and 9f. The study leads to the development of new inhibitors targeting breast cancer.
RECENT SCHOLAR PUBLICATIONS
QSAR modeling of isoquinoline derivatives having AKR1C3 inhibitory activity: Lead optimization P Gopinath, B Durgaprasad, K Bidhuhusan, P Raghuveer, G RamReddy, ... Journal of Applied Pharmaceutical Science 14 (10), 163-174 , 2024 2024
Imidazooxazine moiety as polyketide synthase 13 inhibitors targeting tuberculosis B Shanthakumar, P Gopinath, BK Chagaleti, V Saravanan, ... Journal of King Saud University-Science 36 (6), 103220 , 2024 2024 Citations: 18
MOLECULAR LEADS GENERATION FOR 4-AMINOQUINOLINES HAVING MTB GYRASE B INHIBITOR ACTIVITY: QSAR AND MOLECULAR DYNAMICS SIMULATION STUDIES SS Gopinath Papichettypalle, P. Aravanan, Ramu Samineni, Bidhu Bhusan ... Bulletin of Environment,, Pharmacology and Life Sciences 12 (1) , 2023 2023
Molecular dynamics simulation approach of hybrid chalcone–thiazole complex derivatives for DNA gyrase B inhibition: lead generation A Patan, V Aanandhi RSC advances 13 (35), 24291-24308 , 2023 2023 Citations: 12
Structural insights into pyrazoles as agents against anti‐inflammatory and related disorders D Priya, P Gopinath, LS Dhivya, A Vijaybabu, M Haritha, S Palaniappan, ... ChemistrySelect 7 (5), e202104429 , 2022 2022 Citations: 39
Molecular insights of oxadiazole benzene sulfonamides as human carbonic anhydrase IX inhibitors: Combined molecular docking, molecular dynamics, and 3D QSAR studies P Gopinath, MK Kathiravan Journal of the Indian Chemical Society 99 (2), 100339 , 2022 2022 Citations: 14
Molecular field-based QSAR studies and docking analysis of mercaptoquinazolinone benzene sulponamide derivatives against hCA XII P Gopinath, MK Kathiravan Rasayan J Chem 15 (01), 686-699 , 2022 2022 Citations: 3
Docking studies and molecular dynamics simulation of triazole benzene sulfonamide derivatives with human carbonic anhydrase IX inhibition activity P Gopinath, MK Kathiravan RSC advances 11 (60), 38079-38093 , 2021 2021 Citations: 103
QSAR and docking studies on Triazole Benzene Sulfonamides with human Carbonic anhydrase IX inhibitory activity P Gopinath, MK Kathiravan Journal of Chemometrics 33 (12), e3189 , 2019 2019 Citations: 25
Synthesis and biological evaluation of different pyrimidine derivatives G Deepika, G Kranthi, E Upendar Rao, S Suvendu, P Gopinath, ... Journal of Pharmacy Research 5 (2), 835-837 , 2012 2012
Synthesis and antibacterial activity of some new thiazine derivatives G Deepika, P Gopinath, G Kranthi, C Nagamani, Y Jayashree, NV Naidu, ... Journal of Pharmacy Research 5 (2), 1105-1107 , 2012 2012 Citations: 18
MOST CITED SCHOLAR PUBLICATIONS
Docking studies and molecular dynamics simulation of triazole benzene sulfonamide derivatives with human carbonic anhydrase IX inhibition activity P Gopinath, MK Kathiravan RSC advances 11 (60), 38079-38093 , 2021 2021 Citations: 103
Structural insights into pyrazoles as agents against anti‐inflammatory and related disorders D Priya, P Gopinath, LS Dhivya, A Vijaybabu, M Haritha, S Palaniappan, ... ChemistrySelect 7 (5), e202104429 , 2022 2022 Citations: 39
QSAR and docking studies on Triazole Benzene Sulfonamides with human Carbonic anhydrase IX inhibitory activity P Gopinath, MK Kathiravan Journal of Chemometrics 33 (12), e3189 , 2019 2019 Citations: 25
Imidazooxazine moiety as polyketide synthase 13 inhibitors targeting tuberculosis B Shanthakumar, P Gopinath, BK Chagaleti, V Saravanan, ... Journal of King Saud University-Science 36 (6), 103220 , 2024 2024 Citations: 18
Synthesis and antibacterial activity of some new thiazine derivatives G Deepika, P Gopinath, G Kranthi, C Nagamani, Y Jayashree, NV Naidu, ... Journal of Pharmacy Research 5 (2), 1105-1107 , 2012 2012 Citations: 18
Molecular insights of oxadiazole benzene sulfonamides as human carbonic anhydrase IX inhibitors: Combined molecular docking, molecular dynamics, and 3D QSAR studies P Gopinath, MK Kathiravan Journal of the Indian Chemical Society 99 (2), 100339 , 2022 2022 Citations: 14
Molecular dynamics simulation approach of hybrid chalcone–thiazole complex derivatives for DNA gyrase B inhibition: lead generation A Patan, V Aanandhi RSC advances 13 (35), 24291-24308 , 2023 2023 Citations: 12
Molecular field-based QSAR studies and docking analysis of mercaptoquinazolinone benzene sulponamide derivatives against hCA XII P Gopinath, MK Kathiravan Rasayan J Chem 15 (01), 686-699 , 2022 2022 Citations: 3
QSAR modeling of isoquinoline derivatives having AKR1C3 inhibitory activity: Lead optimization P Gopinath, B Durgaprasad, K Bidhuhusan, P Raghuveer, G RamReddy, ... Journal of Applied Pharmaceutical Science 14 (10), 163-174 , 2024 2024
MOLECULAR LEADS GENERATION FOR 4-AMINOQUINOLINES HAVING MTB GYRASE B INHIBITOR ACTIVITY: QSAR AND MOLECULAR DYNAMICS SIMULATION STUDIES SS Gopinath Papichettypalle, P. Aravanan, Ramu Samineni, Bidhu Bhusan ... Bulletin of Environment,, Pharmacology and Life Sciences 12 (1) , 2023 2023
Synthesis and biological evaluation of different pyrimidine derivatives G Deepika, G Kranthi, E Upendar Rao, S Suvendu, P Gopinath, ... Journal of Pharmacy Research 5 (2), 835-837 , 2012 2012
