Works matching IS 13811991 AND DT 2024 AND VI 28 AND IP 3

Results: 50

A computational study to identify Sesamol derivatives as NRF2 activator for protection against drug-induced liver injury (DILI).

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1709, doi. 10.1007/s11030-023-10686-8

By:

Mili, Ajay;
Birangal, Sumit;
Nandakumar, Krishnadas;
Lobo, Richard

Publication type:

Article

TNFipred: a classification model to predict TNF-α inhibitors.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1697, doi. 10.1007/s11030-023-10685-9

By:

Prabha, Niharika K.;
Sharma, Anju;
Sandhu, Hardeep;
Garg, Prabha

Publication type:

Article

Network pharmacology, molecular docking, and molecular dynamics simulation to elucidate the mechanism of anti-aging action of Tinospora cordifolia.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1743, doi. 10.1007/s11030-023-10684-w

By:

Bisht, Amisha;
Tewari, Disha;
Kumar, Sanjay;
Chandra, Subhash

Publication type:

Article

Design and synthesis of pyrrolo[2,3-d]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1681, doi. 10.1007/s11030-023-10683-x

By:

Zala, Ajayrajsinh R.;
Tiwari, Ramgopal;
Naik, Hem N.;
Ahmad, Iqrar;
Patel, Harun;
Jauhari, Smita;
Kumari, Premlata

Publication type:

Article

Microwave-assisted enzymatic synthesis of geraniol esters in solvent-free systems: optimization of the reaction parameters, purification and characterization of the products, and biocatalyst reuse.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1665, doi. 10.1007/s11030-023-10682-y

By:

Venturi, Valentina;
Presini, Francesco;
Trapella, Claudio;
Bortolini, Olga;
Giovannini, Pier Paolo;
Lerin, Lindomar Alberto

Publication type:

Article

Identification of phytochemical inhibitors targeting phosphate acetyltransferase of Mycoplasma genitalium: insights from virtual screening and molecular dynamics studies.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1651, doi. 10.1007/s11030-023-10681-z

By:

Barik, Krishnendu;
Arya, Praffulla Kumar;
Singh, Ajay Kumar;
Kumar, Anil

Publication type:

Article

Discovery of novel flavonoid derivatives as potential dual inhibitors against α-glucosidase and α-amylase: virtual screening, synthesis, and biological evaluation.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1629, doi. 10.1007/s11030-023-10680-0

By:

Mai, Tan Thanh;
Phan, Minh-Hoang;
Thai, Thao Thi;
Lam, Thua-Phong;
Lai, Nghia Vo-Trong;
Nguyen, Thanh-Thao;
Nguyen, Thuy-Viet-Phuong;
Vo, Cam-Van Thi;
Thai, Khac-Minh;
Tran, Thanh-Dao

Publication type:

Article

Identification of Mulberrofuran as a potent inhibitor of hepatitis A virus 3Cpro and RdRP enzymes through structure-based virtual screening, dynamics simulation, and DFT studies.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1609, doi. 10.1007/s11030-023-10679-7

By:

Sureshan, Muthusamy;
Brintha, Sathishkumar;
Jothi, Arunachalam

Publication type:

Article

Enantioselective organocatalytic Friedel–Crafts reaction of electron-rich phenols and isatins by Takemoto's thiourea catalyst.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1733, doi. 10.1007/s11030-023-10678-8

By:

Chen, Zhe;
Wang, Liming;
Tian, Wenqin;
Jin, Ying;
Qin, Xin

Publication type:

Article

Molecular iodine catalyzed C(sp2)–H sulfenylation of biologically active enaminone compounds under mechanochemical conditions and studies on their biocidal activity including molecular docking and DFT.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1597, doi. 10.1007/s11030-023-10677-9

By:

Islam, Aminul;
Choudhury, Prasun;
Sarkar, Kaushik;
Das, Rajesh Kumar;
Bhattacharya, Malay;
Ghosh, Pranab

Publication type:

Article

Novel fluoroquinolones analogues bearing 4-(arylcarbamoyl)benzyl: design, synthesis, and antibacterial evaluation.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1577, doi. 10.1007/s11030-023-10676-w

By:

Peytam, Fariba;
Norouzbahari, Maryam;
Saadattalab, Toktam;
Şanlıtürk, Gizem;
Firoozpour, Loghman;
Emamgholipour, Zahra;
Dogaheh, Mahtab Ghasemi;
Nikou, Mohammad;
Tehrani, Maliheh Barazandeh;
Bijanzadeh, Hamid Reza;
Güran, Mümtaz;
Foroumadi, Alireza

Publication type:

Article

Design, synthesis, molecular docking, and dynamic studies of novel thiazole derivatives incorporating benzimidazole moiety and assessment as antibacterial agents.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1565, doi. 10.1007/s11030-023-10675-x

By:

Chedupaka, Raju;
Audipudi, Amrutha V.;
Sangolkar, Akanksha Ashok;
Mamidala, Srikanth;
Venkatesham, Papisetti;
Penta, Santhosh;
Vedula, Rajeswar Rao

Publication type:

Article

Synthesis, antidiabetic activity and molecular docking studies of novel aryl benzylidenethiazolidine-2,4-dione based 1,2,3-triazoles.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1551, doi. 10.1007/s11030-023-10674-y

By:

Patnam, Nagesh;
Chevula, Kishan;
Chennamsetti, Prasad;
Aleti, Balaswamy;
Kotha, Aruna Kumari;
Manga, Vijjulatha

Publication type:

Article

Exploration of interaction interface of TRKβ/BDNF through fingerprint analysis to disinter potential agonists.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1531, doi. 10.1007/s11030-023-10673-z

By:

Hemasree, G. N. S.;
Satish, Kshreeraja S.;
Rajalekshmi, Saraswathy Ganesan;
Burri, Raghunadha R.;
Murthy, T. P. Krishna

Publication type:

Article

Curcumin interferes with chitin synthesis in Aedes aegypti: a computational and experimental investigation.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1505, doi. 10.1007/s11030-023-10672-0

By:

Rao, Priyashi;
Ninama, Jinal;
Dudhat, Mansi;
Goswami, Dweipayan;
Rawal, Rakesh M.

Publication type:

Article

Identification of potential Akt activators: a ligand and structure-based computational approach.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1485, doi. 10.1007/s11030-023-10671-1

By:

Kumar, Harish B.;
Manandhar, Suman;
Rathi, Ekta;
Kabekkodu, Shama Prasada;
Mehta, Chetan Hasmukh;
Nayak, Usha Yogendra;
Kini, Suvarna G.;
Pai, K. Sreedhara Ranganath

Publication type:

Article

Exploring molecular fingerprints of different drugs having bile interaction: a stepping stone towards better drug delivery.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1471, doi. 10.1007/s11030-023-10670-2

By:

Sardar, Sourav;
Bhattacharya, Arijit;
Amin, Sk. Abdul;
Jha, Tarun;
Gayen, Shovanlal

Publication type:

Article

Molecular docking and simulation studies of some pyrazolone-based bioactive ligands targeting the NF-κB signaling pathways.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1459, doi. 10.1007/s11030-023-10668-w

By:

Philip, Surya;
Sherin, D. R.;
Kumar, T. K. Manoj;
Badisha Banu, T. C.;
Roy, Reny Mary

Publication type:

Article

Extraction, isolation, synthesis, and biological evaluation of novel piperic acid derivatives for the treatment of Alzheimer's disease.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1439, doi. 10.1007/s11030-023-10667-x

By:

Kumar, Jitendra;
Shankar, Gauri;
Kumar, Sunil;
Thomas, Jobin;
Singh, Neha;
Srikrishna, Saripella;
Satija, Jitendra;
Krishnamurthy, Sairam;
Modi, Gyan;
Mishra, Sunil Kumar

Publication type:

Article

Targeting lipid-sensing nuclear receptors PPAR (α, γ, β/δ): HTVS and molecular docking/dynamics analysis of pharmacological ligands as potential pan-PPAR agonists.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1423, doi. 10.1007/s11030-023-10666-y

By:

Mandal, Sumit Kumar;
Puri, Sonakshi;
Kumar, Banoth Karan;
Muzaffar-Ur-Rehman, Mohammed;
Sharma, Pankaj Kumar;
Sankaranarayanan, Murugesan;
Deepa, P. R.

Publication type:

Article

Microwave produced 8-methyl-1,2,4,8-tetraazaspiro[4.5]dec-2-en-3-amine derivatives: their in vitro and in silico analysis.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1409, doi. 10.1007/s11030-023-10665-z

By:

Patel, Parth P.;
Patel, Navin B.;
Tople, Manesh S.;
Patel, Vatsal M.;
Ahmed, Iqrar;
Patel, Harun

Publication type:

Article

Virtual screening of FOXO3a activators from natural product-like compound library.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1393, doi. 10.1007/s11030-023-10664-0

By:

Manoharan, Suryaa;
Prajapati, Kunjkumar;
Karthikeyan, Tharini;
Vedagiri, Hemamalini;
Perumal, Ekambaram

Publication type:

Article

Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1377, doi. 10.1007/s11030-023-10663-1

By:

Patel, Kajalben B.;
Rajani, Dhanji;
Ahmad, Iqrar;
Patel, Harun;
Patel, Hitesh D.;
Kumari, Premlata

Publication type:

Article

Structural insights and cytotoxicity evaluation of benz[e]indole pyrazolyl-substituted amides.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1363, doi. 10.1007/s11030-023-10662-2

By:

Ramle, Abdul Qaiyum;
Chan, Nadia Nabihah Mohd Yusof;
Ng, Min Phin;
Tan, Chun Hoe;
Sim, Kae Shin;
Tiekink, Edward R. T.;
Fei, Chee Chin

Publication type:

Article

Design, synthesis of benzimidazole tethered 3,4-dihydro-2H-benzo[e] [1, 3] oxazines as anticancer agents.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1347, doi. 10.1007/s11030-023-10661-3

By:

Gali, Srinivas;
Raghu, D.;
Mallikanti, Veerabhadraiah;
Thumma, Vishnu;
Vaddiraju, Namratha

Publication type:

Article

Identification of the potential TLR7 antagonists by virtual screening and experimental validation.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1335, doi. 10.1007/s11030-023-10660-4

By:

Ruan, Pinglang;
Wang, Susu;
Yi, Ping;
Yang, Miao;
Chen, Yongjian;
Yang, Ming

Publication type:

Article

A novel compound to overcome influenza drug resistance in endonuclease inhibitors.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1323, doi. 10.1007/s11030-023-10659-x

By:

Ren, Yixin;
Wan, Li;
Cao, Shuang

Publication type:

Article

Identification of potential inhibitors of cholinergic and β-secretase enzymes from phytochemicals derived from Gongronema latifolium Benth leaf: an integrated computational analysis.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1305, doi. 10.1007/s11030-023-10658-y

By:

Gyebi, Gideon Ampoma;
Ogunyemi, Oludare M.;
Ibrahim, Ibrahim M.;
Ogunro, Olalekan B.;
Afolabi, Saheed O.;
Ojo, Rotimi J.;
Anyanwu, Gabriel O.;
El-Saber Batiha, Gaber;
Adebayo, Joseph O.

Publication type:

Article

Structure-based drug design-guided identification of estrogen receptor binders.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1291, doi. 10.1007/s11030-023-10657-z

By:

Samanta, Rojalini;
Pradhan, Kishanta Kumar;
Sen, Debanjan;
Kar, Supratik;
Ghosh, Manik

Publication type:

Article

GluN2B subunit selective N-methyl-D-aspartate receptor ligands: Democratizing recent progress to assist the development of novel neurotherapeutics.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1765, doi. 10.1007/s11030-023-10656-0

By:

Ugale, Vinod;
Deshmukh, Rutuja;
Lokwani, Deepak;
Narayana Reddy, P.;
Khadse, Saurabh;
Chaudhari, Prashant;
Kulkarni, Prasad P.

Publication type:

Article

N-substituted tetrahydro-beta-carboline as mu-opioid receptors ligands: in silico study; molecular docking, ADMET and molecular dynamics approach.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1273, doi. 10.1007/s11030-023-10655-1

By:

Alananzeh, Waleed A.;
Al-qattan, Mohammed N.;
Ayipo, Yusuf Oloruntoyin;
Mordi, Mohd N.

Publication type:

Article

Recent synthetic approaches towards thienothiophenes: a potential template for biologically active compounds.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1793, doi. 10.1007/s11030-023-10647-1

By:

Rafiq, Ayesha;
Aslam, Sana;
Ahmad, Matloob;
Nazir, Muhammad Shahid;
Farooq, Ambar;
Sultan, Sadia

Publication type:

Article

Conjugates of ibuprofen inhibit CHIKV infection and inflammation.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1261, doi. 10.1007/s11030-023-10654-2

By:

Dash, Rudra N.;
Prabhudutta, Mamidi;
De, Saikat;
Swain, Ranjit P.;
Moharana, Alok K.;
Subudhi, Bharat B.;
Chattopadhyay, Soma

Publication type:

Article

Coumarin linked thiazole derivatives as potential α-glucosidase inhibitors to treat diabetes mellitus.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1239, doi. 10.1007/s11030-023-10652-4

By:

Ichale, Rushikesh;
Kanhed, Ashish M.;
Vora, Amisha

Publication type:

Article

Design, synthesis, and evaluation of 2,2'-bipyridyl derivatives as bifunctional agents against Alzheimer's disease.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1225, doi. 10.1007/s11030-023-10651-5

By:

Tan, Ren-Xian;
Li, Wei-Hao;
Pang, Jia-Min;
Zhong, Si-Min;
Huang, Xin-Yi;
Deng, Jun-Ze;
Zhou, Lu-Yi;
Wu, Jia-Qiang;
Wang, Xiao-Qin

Publication type:

Article

Discovery of novel direct small-molecule inhibitors targeting HIF-2α using structure-based virtual screening, molecular dynamics simulation, and MM-GBSA calculations.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1203, doi. 10.1007/s11030-023-10650-6

By:

Yazdani, Behnaz;
Sirous, Hajar;
Enguita, Francisco J.;
Brogi, Simone;
Wing, Peter A. C.;
Fassihi, Afshin

Publication type:

Article

Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1189, doi. 10.1007/s11030-023-10648-0

By:

Ahmad, Shaban;
Raza, Khalid

Publication type:

Article

Synthesis of bis-thiohydantoin derivatives as an antiproliferative agents targeting EGFR inhibitory pathway.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1249, doi. 10.1007/s11030-023-10653-3

By:

Hassan, Alaa A.;
Aly, Ashraf A.;
Ramadan, Mohamed;
Mohamed, Nasr K.;
Youssif, Bahaa G. M.;
Gomaa, Hesham A. M.;
Bräse, Stefan;
Nieger, Martin;
El-Aal, Amal S. Abd

Publication type:

Article

Repurposing of drug molecules from FDA database against Hepatitis C virus E2 protein using ensemble docking approach.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1175, doi. 10.1007/s11030-023-10646-2

By:

Chaudhuri, Dwaipayan;
Datta, Joyeeta;
Majumder, Satyabrata;
Giri, Kalyan

Publication type:

Article

Recent updates on structural insights of MAO-B inhibitors: a review on target-based approach.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1823, doi. 10.1007/s11030-023-10634-6

By:

Baweja, Gurkaran Singh;
Gupta, Shankar;
Kumar, Bhupinder;
Patel, Preeti;
Asati, Vivek

Publication type:

Article

Structure based High-Throughput Virtual Screening, Molecular Docking and Molecular Dynamics Study of anticancer natural compounds against fimbriae (FimA) protein of Porphyromonas gingivalis in oral squamous cell carcinoma.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1141, doi. 10.1007/s11030-023-10643-5

By:

Singh, Suchitra;
Yadav, Piyush Kumar;
Singh, Ajay Kumar

Publication type:

Article

Antiviral activity evaluation and action mechanism of myricetin derivatives containing thioether quinoline moiety.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1039, doi. 10.1007/s11030-023-10631-9

By:

Wang, Qifan;
Xing, Li;
Zhang, Yuanquan;
Gong, Chenyu;
Zhou, Yuanxiang;
Zhang, Nian;
He, Bangcan;
Xue, Wei

Publication type:

Article

Design, synthesis and neuraminidase inhibitory activity of 4-methyl-5-(3-phenylacryloyl) thiazoles.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1129, doi. 10.1007/s11030-023-10639-1

By:

Liu, Yu-Yang;
Yi, Yang-Jie;
Ye, Jiao;
Hu, Ai-Xi

Publication type:

Article

Identification of FDA-approved drugs with triple targeting mode of action for the treatment of monkeypox: a high throughput virtual screening study.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1093, doi. 10.1007/s11030-023-10636-4

By:

Srivastava, Varshita;
Naik, Biswajit;
Godara, Priya;
Das, Dorothy;
Mattaparthi, Venkata Satish Kumar;
Prusty, Dhaneswar

Publication type:

Article

New apoptotic anti-triple-negative breast cancer theobromine derivative inhibiting EGFRWT and EGFRT790M: in silico and in vitro evaluation.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1153, doi. 10.1007/s11030-023-10644-4

By:

Eissa, Ibrahim H.;
G.Yousef, Reda;
Elkady, Hazem;
Alsfouk, Aisha A.;
Husein, Dalal Z.;
Ibrahim, Ibrahim M.;
El-Deeb, Nehal;
Kenawy, Ahmed M.;
Eldehna, Wagdy M.;
Elkaeed, Eslam B.;
Metwaly, Ahmed M.

Publication type:

Article

Design, synthesis and biological activity evaluation of novel covalent S-acylation inhibitors.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1073, doi. 10.1007/s11030-023-10633-7

By:

Yu, Wei;
Yang, Kan;
Zhao, Mengmiao;
Liu, Han;
You, Zhihao;
Liu, Zhenming;
Qiao, Xiaoqiang;
Song, Yali

Publication type:

Article

Anti-tubercular activity evaluation of natural compounds by targeting Mycobacterium tuberculosis resuscitation promoting factor B inhibition: An in silico study.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1057, doi. 10.1007/s11030-023-10632-8

By:

Rabaan, Ali A.;
Garout, Mohammed;
Aljeldah, Mohammed;
Al Shammari, Basim R.;
Alawfi, Abdulsalam;
Alshengeti, Amer;
Najim, Mustafa A.;
Alrouji, Mohammed;
Almuhanna, Yasir;
Alissa, Mohammed;
Mashraqi, Mutaib M.;
Alwashmi, Ameen S. S.;
Alhajri, Mashael;
Alateah, Souad Mohammed;
Farahat, Ramadan Abdelmoez;
Mohapatra, Ranjan K.

Publication type:

Article

Identification of a 1, 8-naphthyridine-containing compound endowed with the inhibition of p53-MDM2/X interaction signaling: a computational perspective.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1109, doi. 10.1007/s11030-023-10637-3

By:

Olukunle, Oluwatoyin Folake;
Olowosoke, Christopher Busayo;
Khalid, Aqsa;
Oke, Grace Ayomide;
Omoboyede, Victor;
Umar, Haruna Isiyaku;
Ibrahim, Ochapa;
Adeboboye, Covenant Femi;
Iwaloye, Opeyemi;
Olawale, Femi;
Adedeji, Ayodeji Adeola;
Bello, Taye;
Alabere, Hafsat Olateju;
Chukwuemeka, Prosper Obed

Publication type:

Article

Anticancer activity, DFT study, ADMET prediction, and molecular docking of novel α-sulfamidophosphonates.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1023, doi. 10.1007/s11030-023-10630-w

By:

Guerfi, Meriem;
Berredjem, Malika;
Dekir, Ali;
Bahadi, Rania;
Djouad, Seif-Eddine;
Sothea, Tan Ouk;
Redjemia, Rayenne;
Belhani, Billel;
Boussaker, Meriem

Publication type:

Article

Monoamine oxidase inhibition properties of 2,1-benzisoxazole derivatives.

Published in:

Molecular Diversity, 2024, v. 28, n. 3, p. 1009, doi. 10.1007/s11030-023-10628-4

By:

Shetnev, Anton;
Kotov, Alexandr;
Kunichkina, Anna;
Proskurina, Irina;
Baykov, Sergey;
Korsakov, Mikhail;
Petzer, Anél;
Petzer, Jacobus P.

Publication type:

Article