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Article ; Online: Activity of Some Novel Chalcone Substituted 9-anilinoacridines against Coronavirus (COVID-19)

Kalirajan, Rajagopal

Coronaviruses

A Computational Approach

2020 Volume 1, Issue 1, Page(s) 13–22

Abstract: Background: In the year earlier part of 2020, many scientists urged to discover novel drugs against for the treatments of COVID-19. Coronavirus Disease 2019 (COVID-19), a life-threatening viral disease, was discovered first in China and quickly spread ... ...

Abstract	Background: In the year earlier part of 2020, many scientists urged to discover novel drugs against for the treatments of COVID-19. Coronavirus Disease 2019 (COVID-19), a life-threatening viral disease, was discovered first in China and quickly spread throughout the world. Objective: In the present article, some novel chalcone substituted 9-anilinoacridines (1a-z) were developed by in silico studies for their COVID19 inhibitory activity. Molecular docking studies of the ligands 1a-z were performed against COVID19 (PDB id - 5R82) targeting the coronavirus using Schrodinger suite 2019-4. Methods: The molecular docking studies were performed by the Glide module and the binding energy of ligands was calculated using the PRIME MM-GB/SA module of Schrodinger suite 2019-4. Results: From the results, many compounds are significantly active against COVID19 with a Glide score of more than -5.6 when compared to the currently used drug for the treatment of COVID19, Hydroxychloroquine (-5.47). The docking results of the compounds exhibited similar mode of interactions with COVID19 and the residues, THR25, THR26, LEU27, SER46, MET49, HIE41, GLN189, ARG188, ASP187, VAL186, HIE164, ASN142, and GLY143 play a crucial role in binding with ligands. MMGBSA binding calculations of the most potent inhibitors are more stably favourable. Conclusion: From the results of in-silico studies, it provides strong evidence for the consideration of valuable ligands in chalcone substituted 9-anilinoacridines as potential COVID19 inhibitors and the compounds, 1x,a,r,s with significant Glide scores may produce significant COVID19 activity for further development, which may prove their therapeutic potential.
Keywords	covid19
Language	English
Publisher	Bentham Science Publishers Ltd.
Publishing country	nl
Document type	Article ; Online
ISSN	2666-7967
DOI	10.2174/2666796701999200625210746
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Molecular Docking, MM-GBSA, and Molecular Dynamics Approach: 5-MeO-DMT Analogues as Potential Antidepressants.

Kalirajan, Rajagopal / Rishabh, Khare / Srikanth, Jupudi / Niharika, Modi / Preeya, Negi / Rezaul, Islam

Archives of Razi Institute

2023 Volume 78, Issue 5, Page(s) 1603–1614

Abstract: Since depression is a common mental illness affecting an estimated 5% of people worldwide, investigators are encouraged to develop effective antidepressants. According to the monoamine-deficiency hypothesis, the underlying pathophysiology of depression ... ...

Abstract	Since depression is a common mental illness affecting an estimated 5% of people worldwide, investigators are encouraged to develop effective antidepressants. According to the monoamine-deficiency hypothesis, the underlying pathophysiology of depression is a deficiency of some neurotransmitters (serotonin, norepinephrine, or dopamine) in the central nervous system. The neurotransmitter serotonin has drawn the most attention concerning depression. As per research, 5-methoxy-N, N-dimethyltryptamine (5-MeO-DMT) elevates inter-synaptic serotonin levels when administered as a single inhalation of vapor from dried toad secretion and leads to higher life satisfaction, convergent thinking, higher ratings of mindfulness, lower ratings of depression, and anxiety. Furthermore, although 5-MeO-DMT lowers stress biomarkers such as cortisol, it is a psychedelic with hallucinogenic effects. In the present study, analogues of 5-MeO-DMT are designed with the hope that they might have better therapeutic activity and lower psychedelic side effects. The current study aimed to look at 5-MeO-DMT analogues as possible antidepressants. We used 70,000 5-MeO-DMT analogues that were sketched using Marvin to conduct a High Throughput Virtual Screening method in hopes of finding potential 5-MeO-DMT analogues against the 5-Hydroxytryptamine 1A receptor (5-HT1AR; 7E2Y.pdb) as an agonist. The prediction of the analogue-protein interaction and the evaluation of the binding affinity is accomplished by employing molecular docking. The Glide XP docking data indicated that a total of 21 compounds had Glide gscores ranging from -11.41 to -6.53 kcal/mol. When compared to the standard 5-MeO-DMT with the binding affinity of -7.75 kcal/mol, 14 compounds showed better binding affinity. Furthermore, Molecular Mechanics -Generalised Born and Surface Area solvation (MM-GBSA) indicated a binding free energy range of -63.55 to -35.37 kcal/mol, and 18 compounds showed better binding free energy than standard 5-MeO-DMT (-41.42 kcal/mol). Through ligand binding interactions with Asp116, Phe361, Phe362, Ser190, Ser199, Val117, Trp358, Ala365, Pro369, Ile189, Tyr195, Ala203, Ile167, Tyr390, Cys120, Trp358, Val364, Ala365, and Leu368, these complexes were stabilized, according to the molecular dynamic simulation of 20453/7E2Y in 100ns.
MeSH term(s)	Humans ; Hallucinogens ; Molecular Docking Simulation ; Serotonin ; Molecular Dynamics Simulation ; Methoxydimethyltryptamines ; Antidepressive Agents/pharmacology
Chemical Substances	Hallucinogens ; Serotonin (333DO1RDJY) ; Methoxydimethyltryptamines ; Antidepressive Agents
Language	English
Publishing date	2023-10-31
Publishing country	Iran
Document type	Journal Article
ZDB-ID	2555498-0
ISSN	2008-9872 ; 0365-3439
ISSN (online)	2008-9872
ISSN	0365-3439
DOI	10.22092/ARI.2023.78.5.1603
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Article ; Online: Network-based drug repositioning of linagliptin as a potential agent for uterine fibroids targeting transforming growth factor-beta mediated fibrosis.

Bhat, Anusha Shreenidhi / Chakkittukandiyil, Amritha / Muthu, Santhosh Kumar / Kotha, Satvik / Muruganandham, Sudharsan / Rajagopal, Kalirajan / Jayaram, Saravanan / Kothandan, Ram / Selvaraj, Divakar

Biochemical and biophysical research communications

2024 Volume 703, Page(s) 149611

Abstract: Uterine fibroid is the most common non-cancerous tumor with no satisfactory options for long-term pharmacological treatment. Fibroblast activation protein-α (FAP) is one of the critical enzymes that enhances the fibrosis in uterine fibroids. Through ... ...

Abstract	Uterine fibroid is the most common non-cancerous tumor with no satisfactory options for long-term pharmacological treatment. Fibroblast activation protein-α (FAP) is one of the critical enzymes that enhances the fibrosis in uterine fibroids. Through STITCH database mining, we found that dipeptidyl peptidase-4 inhibitors (DPP4i) have the potential to inhibit the activity of FAP. Both DPP4 and FAP belong to the dipeptidyl peptidase family and share a similar catalytic domain. Hence, ligands which have a binding affinity with DPP4 could also bind with FAP. Among the DPP4i, linagliptin exhibited the highest binding affinity (Dock score = -8.562 kcal/mol) with FAP. Our study uncovered that the differences in the S
MeSH term(s)	Rats ; Animals ; Female ; Linagliptin/pharmacology ; Linagliptin/therapeutic use ; Transforming Growth Factor beta ; Dipeptidyl Peptidase 4/metabolism ; Drug Repositioning ; Dipeptidyl-Peptidase IV Inhibitors/pharmacology ; Dipeptidyl-Peptidase IV Inhibitors/therapeutic use ; Fibrosis ; Leiomyoma/drug therapy ; Collagen ; Transforming Growth Factors
Chemical Substances	Linagliptin (3X29ZEJ4R2) ; Transforming Growth Factor beta ; Dipeptidyl Peptidase 4 (EC 3.4.14.5) ; Dipeptidyl-Peptidase IV Inhibitors ; Collagen (9007-34-5) ; Transforming Growth Factors (76057-06-2)
Language	English
Publishing date	2024-02-08
Publishing country	United States
Document type	Journal Article
ZDB-ID	205723-2
ISSN	1090-2104 ; 0006-291X ; 0006-291X
ISSN (online)	1090-2104 ; 0006-291X
ISSN	0006-291X
DOI	10.1016/j.bbrc.2024.149611
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Article ; Online: An Update on Poly(ADP-ribose) Polymerase I-A Brief Review.

Negi, Preeya / Lakshmanan, Kaviarasan / Patel, Praveen Kumar / Rajagopal, Kalirajan / Byran, Gowramma

Mini reviews in medicinal chemistry

2023 Volume 23, Issue 18, Page(s) 1762–1771

Abstract: Poly (ADP-ribose) polymerase 1 (PARP1) plays important roles in both DNA repair and transcription, and the interplay of these processes in relation to cellular function and disease states has not been well defined. The tumor-suppressor effects of PARP ... ...

Abstract	Poly (ADP-ribose) polymerase 1 (PARP1) plays important roles in both DNA repair and transcription, and the interplay of these processes in relation to cellular function and disease states has not been well defined. The tumor-suppressor effects of PARP inhibitors have attracted significant interest in the development of novel cancer therapies. As PARP1 binding motifs may be readily found in promoter elements of DNA repair genes, the expanding role of PARP1 in DNA repair does not have to be independent of transcription. The discovery of ADP-ribose binding modules that bind to various forms of mono- and poly-ADP-ribose has provided important insights into how ADPribosylation regulates different cellular pathways. Among the four distinct PAR-binding modules discovered so far, it is the macrodomain alone that, in addition to possessing binding activity, in some instances, also supports a catalytic activity toward ADP-ribose derivatives. However, the development of PARP inhibitors as chemopotentiating agents has been limited by an increase in observed toxicity, mainly myelosuppression, necessitating dose reduction of the cytotoxic chemotherapeutic agent and the PARP inhibitor. Hence, it presents an opportunity to rationally develop combinations of PARP inhibitors with new classes of DNA repair inhibitors that are on the horizon and classical cytotoxic agents. Clinical trials of PARP inhibitors are investigating various uses of these approaches in cancer. Recent studies on the clinical significance of PARP1 inhibitors are discussed in this review. These recent research advances will inform the selection of patient populations who can benefit from the PARP inhibitor treatment and the development of effective drug combination strategies.
MeSH term(s)	Humans ; Poly(ADP-ribose) Polymerase Inhibitors/pharmacology ; Poly(ADP-ribose) Polymerases/chemistry ; Ribose/therapeutic use ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/therapeutic use ; Neoplasms/drug therapy
Chemical Substances	Poly(ADP-ribose) Polymerase Inhibitors ; Poly(ADP-ribose) Polymerases (EC 2.4.2.30) ; Ribose (681HV46001) ; Antineoplastic Agents
Language	English
Publishing date	2023-02-23
Publishing country	Netherlands
Document type	Review ; Journal Article
ZDB-ID	2104081-3
ISSN	1875-5607 ; 1389-5575
ISSN (online)	1875-5607
ISSN	1389-5575
DOI	10.2174/1389557523666230221145844
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Zs.A 5891: Show issues

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Article ; Online: A Review on Acridines as Antiproliferative Agents.

Baliwada, Aparna / Rajagopal, Kalirajan / Varakumar, Potlapati / Raman, Kannan / Byran, Gowramma

Mini reviews in medicinal chemistry

2022 Volume 22, Issue 21, Page(s) 2769–2798

Abstract: Acridine derivatives have been thoroughly investigated and discovered to have multitarget qualities, inhibiting topoisomerase enzymes that regulate topological changes in DNA and interfering with DNA's vital biological function. This article discusses ... ...

Abstract	Acridine derivatives have been thoroughly investigated and discovered to have multitarget qualities, inhibiting topoisomerase enzymes that regulate topological changes in DNA and interfering with DNA's vital biological function. This article discusses current progress in the realm of novel 9-substituted acridine heterocyclic compounds, including the structure and structure- activity connection of the most promising molecules. The IC Background: Acridine rings can be found in molecules used in many different areas, including industry and medicine. Nowadays, acridines with anti-bacterial activity are of research interest due to decreasing bacterial resistance. Some acridine derivatives showed antimalarial or antiviral activity. Acridine derivatives were also investigated for anti-tumor activity due to the interaction with topoisomerase II and DNA base pairs. Considering these possible uses of acridine derivatives, this work overviewed all significant structure performances for the specific action of these compounds. Objective: The objective of this study is to review the activity of acridines as anti-proliferative agents. Methods: This review is designed as acridines acting as topoisomerase I and II inhibitors/ poison, Acridines on the G-quadraplux interaction, Acridines with metal complexes, Acridines with quinacrine scaffold, Acridines with sulphur moiety. Conclusion: Although introduced in the 19
MeSH term(s)	Acridines/chemistry ; Acridines/pharmacology ; Antimalarials/pharmacology ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Antiviral Agents/pharmacology ; Coordination Complexes/metabolism ; DNA/metabolism ; DNA Topoisomerases, Type I/metabolism ; DNA Topoisomerases, Type II/metabolism ; Humans ; Poisons/pharmacology ; Quinacrine ; Structure-Activity Relationship ; Sulfur/metabolism
Chemical Substances	Acridines ; Antimalarials ; Antineoplastic Agents ; Antiviral Agents ; Coordination Complexes ; Poisons ; Sulfur (70FD1KFU70) ; DNA (9007-49-2) ; DNA Topoisomerases, Type I (EC 5.99.1.2) ; DNA Topoisomerases, Type II (EC 5.99.1.3) ; Quinacrine (H0C805XYDE)
Language	English
Publishing date	2022-05-11
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	2104081-3
ISSN	1875-5607 ; 1389-5575
ISSN (online)	1875-5607
ISSN	1389-5575
DOI	10.2174/1389557522666220511125744
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Article ; Online: In Silico

Rajagopal, Kalirajan / Kalusalingam, Anandarajagopal / Bharathidasan, Anubhav Raj / Sivaprakash, Aadarsh / Shanmugam, Krutheesh / Sundaramoorthy, Monall / Byran, Gowramma

Molecules (Basel, Switzerland)

2023 Volume 28, Issue 10

Abstract: Cancer is a condition marked by abnormal cell proliferation that has the potential to invade or indicate other health issues. Human beings are affected by more than 100 different types of cancer. Some cancer promotes rapid cell proliferation, whereas ... ...

Abstract	Cancer is a condition marked by abnormal cell proliferation that has the potential to invade or indicate other health issues. Human beings are affected by more than 100 different types of cancer. Some cancer promotes rapid cell proliferation, whereas others cause cells to divide and develop more slowly. Some cancers, such as leukemia, produce visible tumors, while others, such as breast cancer, do not. In this work,
MeSH term(s)	Humans ; Female ; Molecular Docking Simulation ; Receptors, Estrogen/metabolism ; Ligands ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/therapeutic use ; Antineoplastic Agents/chemistry ; Drug Design ; Breast Neoplasms/drug therapy ; Breast Neoplasms/metabolism ; Molecular Dynamics Simulation
Chemical Substances	benzothiophene (073790YQ2G) ; Receptors, Estrogen ; Ligands ; Antineoplastic Agents
Language	English
Publishing date	2023-05-18
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules28104175
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Article ; Online: Activity of phytochemical constituents of

Rajagopal, Kalirajan / Varakumar, Potlapati / Baliwada, Aparma / Byran, Gowramma

Future journal of pharmaceutical sciences

2020 Volume 6, Issue 1, Page(s) 104

Abstract: Background: In early 2020, many scientists are rushing to discover novel drugs and vaccines against the coronavirus, and treatments for COVID-19, because coronavirus disease 2019 (COVID-19), a life-threatening viral disease, affected first in China and ... ...

Abstract	Background: In early 2020, many scientists are rushing to discover novel drugs and vaccines against the coronavirus, and treatments for COVID-19, because coronavirus disease 2019 (COVID-19), a life-threatening viral disease, affected first in China and quickly spread throughout the world. In this article, in silico studies have been performed to explore the binding modes of chemical constituents for natural remedies like Results: The chemical constituents from turmeric like cyclocurcumin and curcumin and from Conclusion: Based on in silico investigations, the chemical constituents from turmeric like cyclocurcumin and curcumin and from
Keywords	covid19
Language	English
Publishing date	2020-10-16
Publishing country	Egypt
Document type	Journal Article
ZDB-ID	2834845-X
ISSN	2314-7253 ; 2314-7253
ISSN (online)	2314-7253
ISSN	2314-7253
DOI	10.1186/s43094-020-00126-x
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Article ; Online: In-silico Design, ADMET Screening, MM-GBSA Binding Free Energy of Some Novel Isoxazole Substituted 9-Anilinoacridines as HER2 Inhibitors Targeting Breast Cancer.

Kalirajan, Rajagopal / Pandiselvi, Arumugasamy / Gowramma, Byran / Balachandran, Pandiyan

Current drug research reviews

2019 Volume 11, Issue 2, Page(s) 118–128

Abstract: Background: Human Epidermal development factor Receptor-2 (HER2) is a membrane tyrosine kinase which is overexpressed and gene amplified in human breast cancers. HER2 amplification and overexpression have been linked to important tumor cell ... ...

Abstract	Background: Human Epidermal development factor Receptor-2 (HER2) is a membrane tyrosine kinase which is overexpressed and gene amplified in human breast cancers. HER2 amplification and overexpression have been linked to important tumor cell proliferation and survival pathways for 20% of instances of breast cancer. 9-aminoacridines are significant DNA-intercalating agents because of their antiproliferative properties. Objective: Some novel isoxazole substituted 9-anilinoacridines(1a-z) were designed by in-silico technique for their HER2 inhibitory activity. Docking investigations of compounds 1a-z are performed against HER2 (PDB id-3PP0) by using Schrodinger suit 2016-2. Methods: Molecular docking study for the designed molecules 1a-z are performed by Glide module, in-silico ADMET screening by QikProp module and binding free energy by Prime-MMGBSA module of Schrodinger suit. The binding affinity of designed molecules 1a-z towards HER2 was chosen based on GLIDE score. Results: Many compounds showed good hydrophobic communications and hydrogen bonding associations to hinder HER2. The compounds 1a-z, aside from 1z have significant Glide scores in the scope of - 4.91 to - 10.59 when compared with the standard Ethacridine (- 4.23) and Tamoxifen (- 3.78). The in-silico ADMET properties are inside the suggested about drug likeness. MM-GBSA binding of the most intense inhibitor is positive. Conclusion: The outcomes reveal that this study provides evidence for the consideration of isoxazole substituted 9-aminoacridine derivatives as potential HER2 inhibitors. The compounds, 1s,x,v,a,j,r with significant Glide scores may produce significant anti breast cancer activity and further in vitro and in vivo investigations may prove their therapeutic potential.
MeSH term(s)	Amsacrine/analogs & derivatives ; Amsacrine/chemistry ; Amsacrine/pharmacokinetics ; Amsacrine/pharmacology ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacokinetics ; Antineoplastic Agents/pharmacology ; Breast Neoplasms/drug therapy ; Computer Simulation ; Drug Design ; Ethacridine/pharmacology ; Female ; Humans ; Hydrogen Bonding ; Isoxazoles/chemistry ; Isoxazoles/pharmacokinetics ; Isoxazoles/pharmacology ; Models, Molecular ; Molecular Dynamics Simulation ; Receptor, ErbB-2/antagonists & inhibitors ; Structure-Activity Relationship ; Tamoxifen/pharmacology
Chemical Substances	Antineoplastic Agents ; Isoxazoles ; Amsacrine (00DPD30SOY) ; Tamoxifen (094ZI81Y45) ; 9-anilinoacridine (3340-22-5) ; ERBB2 protein, human (EC 2.7.10.1) ; Receptor, ErbB-2 (EC 2.7.10.1) ; Ethacridine (WIX85M1A6R)
Language	English
Publishing date	2019-09-12
Publishing country	United Arab Emirates
Document type	Journal Article
ISSN	2589-9783
ISSN (online)	2589-9783
DOI	10.2174/2589977511666190912154817
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Article ; Online: Ceftriaxone induces glial EAAT-2 promotor region via NF-kB conformational changes: An interaction analysis using HADDOCK.

Rao, Gaddam Narasimha / Jupudi, Srikanth / Pant, Pradeep / Palathoti, Nagarjuna / Rajagopal, Kalirajan / Govindasamy, Rathika / Justin, Antony

Journal of cellular biochemistry

2023 Volume 124, Issue 3, Page(s) 359–372

Abstract: Excitotoxicity, depletion of energy metabolites, and ionic imbalance are the major factors involved in neurodegeneration mediated through excitatory amino acid transporter-2 (EAAT-2) dysfunction in ischemic insult. Recent studies have revealed that ... ...

Abstract	Excitotoxicity, depletion of energy metabolites, and ionic imbalance are the major factors involved in neurodegeneration mediated through excitatory amino acid transporter-2 (EAAT-2) dysfunction in ischemic insult. Recent studies have revealed that ceftriaxone expresses EAAT-2 via nuclear transcription factor kappa-B (NF-kB) signaling pathway, stimulation of EAAT-2 expression in the ischemic, and excitotoxic conditions that could provide potential benefits to control neurodegeneration. In this study, we have predicted the in silico model for interaction between NF-kB and EAAT-2 promoter region to rule out the conformational changes for the expression of EAAT-2 protein. Using homology-built model of NF-kB, we identified ceftriaxone-induced conformational changes in gene locus -272 of DNA where NF-kB binding with EAAT-2 promoter region through protein-DNA docking calculation. The interaction profile and conformational dynamics occurred between ceftriaxone predocked and postdocked conformations of NF-kB with DNA employing HADDOCK 2.2 web server followed by 250 ns long all atom explicit solvent molecular dynamics simulations. Both the protein and DNA exhibited modest conformational changes with respect to HADDOCK score, energy terms (desolvation energy [E
MeSH term(s)	Ceftriaxone/pharmacology ; NF-kappa B/genetics ; NF-kappa B/metabolism ; Signal Transduction ; Neuroglia/metabolism ; Promoter Regions, Genetic
Chemical Substances	Ceftriaxone (75J73V1629) ; NF-kappa B
Language	English
Publishing date	2023-01-17
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	392402-6
ISSN	1097-4644 ; 0730-2312
ISSN (online)	1097-4644
ISSN	0730-2312
DOI	10.1002/jcb.30370
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Article ; Online: Pyrazole Substituted 9-Anilinoacridines as HER2 Inhibitors Targeting Breast Cancer - An in-silico approach.

Rajagopal, Kalirajan / Sri, Vulsi Bodhya / Byran, Gowramma / Gomathi, Swaminathan

Current drug research reviews

2021 Volume 14, Issue 1, Page(s) 61–72

Abstract: Background: Breast cancer is one of the malignant tumours which mainly affect the female population. 20% of the cases of breast cancer are due to the over-expression of Human epidermal growth factor receptor-2 (HER2), which is the dominant tyrosine ... ...

Abstract	Background: Breast cancer is one of the malignant tumours which mainly affect the female population. 20% of the cases of breast cancer are due to the over-expression of Human epidermal growth factor receptor-2 (HER2), which is the dominant tyrosine kinase receptor. In general, 9-anilinoacridine derivatives play an important role in antitumor activity due to their DNA-intercalating properties. Objective: Some novel 9-anilinoacridines substituted with pyrazole moiety (1a-z) were designed and their HER2enzyme (PDB id-3PP0) inhibition activity was performed by molecular docking studies using the Glide module of Schrodinger suite 2019-4. Methods: Glide module of the Schrodinger suite was used to perform docking studies; qikprop module was used for in-silico ADMET screening and the Prime-MMGBSA module was used for free binding energy calculations. Based on GLIDE scoring functions, we can determine the binding affinity of ligands (1a-z) towards HER2. Results: The inhibitory activity of ligands against HER2 was mainly due to the strong hydrophobic and hydrogen bonding interactions. Almost all the compounds 1a-z exhibited a good binding affinity with Glide scores in the range of -4.9 to -9.75, when compared with the standard drugs CK0403 (-4.105) and Tamoxifen (-3.78). From the results of in-silico ADMET properties, it was evident that most of the compounds fell within the recommended values. MM-GBSA binding calculations of the most potent inhibitors were found to be more favourable. Conclusion: The results of in-silico studies provide strong evidence for the potential of valuable ligands in pyrazole substituted 9-anilinoacridines as HER2 inhibitors, and the compounds, 1v,s,r,d,a,o with significant Glide scores may produce significant anti-breast cancer activity.
MeSH term(s)	Amsacrine/analogs & derivatives ; Breast Neoplasms/drug therapy ; Female ; Humans ; Ligands ; Molecular Docking Simulation ; Pyrazoles/pharmacology
Chemical Substances	Ligands ; Pyrazoles ; Amsacrine (00DPD30SOY) ; 9-anilinoacridine (3340-22-5)
Language	English
Publishing date	2021-06-14
Publishing country	United Arab Emirates
Document type	Journal Article
ISSN	2589-9783
ISSN (online)	2589-9783
DOI	10.2174/2589977513666210617160302
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