Editorial
Current Topics in Medicinal Chemistry, 2014, Vol. 14, No. 8
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Editorial From Phytochemistry to Medicinal Chemistry: Isolation, Semisynthesis, Evaluation and Computational Studies Rajeev K. Singla1*, G. Varadaraj Bhat2 and Humberto Gonzalez-Diaz3,4 1
Division of Biotechnology, Netaji Subhas Institute of Technology, Sector-3, Dwarka, New Delhi-110078, India; 2Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal University, Manipal-576104, Karnataka, India; 3Department of Organic Chemistry II, University of the Basque Country UPV/EHU, 48940, Leioa, Spain; 4IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain Abstract: Phytochemistry accords with phytochemicals which are obtained from a plant source. In recent years, there is a great insistence to phytochemical constituents as they are devoid of adverse reactions. On account of lack of modern scientific evidence for their basis of action on diseases, a crude extract is not well accepted. But due to the adverse side effects & increasing failure of modern drugs to cure the ailments, the attention has been turned back towards ancient systems of medicine, such as, Ayurveda, Unani and Chinese. Consequently, plants have once again attained the centre stage in the efforts aimed at developing effective drugs for diseases incurable by modern medicine system. Hence, the present issue was aimed to point out the in detail study of the phytochemical compounds including but not limited to isolation, structure elucidation, in silico studies(molecular docking, QSAR etc) and assessment of therapeutic potential which would aid in understanding the chemical structures better as therapeutic agent.
Keywords: Phytochemistry, in silico studies, QSAR, drug likeness, bioactives. INTRODUCTION In a narrow sense, phytochemical compounds are kind of secondary metabolites found in plants. Numerous compounds of such origin are now in high demand to human kind in inhibiting disease conditions, providing nutrition, prevention of occurrence of various diseases etc. Chemical constituents are obtained from the crude extracts of plants when they are subjected for their structural characterization by using various spectroscopic techniques like UV, IR, NMR and mass etc as well as purity analysis with the help of chromatographic techniques like HPLC etc [1]. Such studies will only reveal the information about the chemical constituents and their chemical structures. But the potency and ability of these chemical structures in pharmacology will be a question mark without certain studies like computational studies, in vitro/in vivo studies. These fulfil the criteria for the action of chemical constituents to be a drug like molecule and their employment in further drug discovery studies. Molecular docking may be defined as an optimization problem, which would describe the “best-fit” orientation of a ligand that binds to a particular protein of interest and is used to predict the structure of the intermolecular complex formed between two or more molecules [2].
*Address correspondence to this author at the SERB-Young Scientist/Principal Investigator, Division of Biotechnology, Netaji Subhas Institute of Technology, Sector-3, Dwarka, New Delhi-110078, India; Tel: +919818603719; E-mail:
[email protected]
The new drug development in the field of phytochemistry starts with chemical constituents’ isolation, computational studies, molecular docking and the estimation of the pharmacological activities by the help of these molecular studies. Thus the current issue is a complete picture of the natural and semi synthetic molecules and the various novel studies which depicts the binding sites of various molecules which aids in escalating the potentials of the derivative drugs. TOPIC The proposed topic for the current issue was “From Phytochemistry to Medicinal Chemistry: Isolation, Semisynthesis, Evaluation and Computational Studies”. The prime aim of the present issue was to deliver a high impact and top notch research articles to the international readership regarding the phytochemical isolation, structural classification, molecular docking, computational studies and employment of the isolates in pharmacological activities. Medicinal chemistry has taken new forms especially in recent years. The branch which was previously limited to pure synthetic compounds is now a sisterly branch to areas like phytochemistry. Thus the present issue was dedicated to this specialized subject “medicinal chemistry and phytochemistry”. The first article in the issue was commenced by Ngozichukwuka et al, which dealt with the assessment of antitrypanosomal potential of phytoconstituents isolated from Crateva adansonii DC Leaves against trypanosoma brucei brucei and supported it by docking studies and other novel parameters. The docking studies were well elucidated using Vlife MDS 4.3 - GRIP docking which would endorse the identified chemical constituents [3].
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The issue has its second article by Sharad et al. which focuses on the potency of an anti-inflammatory drug against cancer cells. NF-B and COX-2 were the two targets which were inhibited by the pentacyclic triterpenoids reduced lantadene A (3), B (4), and its congener 22-hydroxyoleanonic acid. The study has shown very promising results. The synthesis of the hybrid compounds to target both NF-B and COX-2 via a prodrug approach and hydrolyzing of the prodrugs in the blood was the main bottom-line of this study. Quantitative structural activity relationship guided semisynthesis and invitro validation in ursolic acid derivatives was the third article in the issue commenced by Komal et al. With a prediction of the action of the ursolic acid against various cancer cell lines, the present QSAR modeling was carried by forward stepwise multiple linear regression method using a leave-one-out approach. Inexpensive availability of the cancer drugs would be possible by such pragmatic approaches. John et al. has drafted the fourth article in the present issue which did emphasize the antitrypanosomal activity against trypanosoma brucei brucei and docking studies of isolated chemical constituents of Cetraria islandica. An in depth chemical evaluation was carried in the study on protolichesterinic acid, lichesterinic acid, protocetraric acid and fumarprotocetraric acid. By this study, a novel targets with their affinity was revealed. Lourdes et al., a group of researchers from Brazil have come out with a phenomenal activity against trypanosoma cruzi cells with the help of arjunolic acid and commenced fifth article of this issue. A awe striking statement was affirmed by this study stating that synthetically-modified natural products comprise valuable tools in antiparasitic chemotherapy and that electron microscopy may be useful not only in determining the mechanisms of action but also in directing such modifications for rational drug design. Costa et al. communicated the sixth article in the issue which did describe about the steroid sulfatase (STS) which is found to have major role in breast cancer. The chemical compounds were evaluated regarding their effect on the in vitro growth of various human tumor cell lines, as well as the effect in STS inhibition.
Editorial
Protective mechanism of lignans from Phyllanthus amarus against galactosamine/ lipopolysaccharide-induced hepatitis by the help of in vivo and in silico studies was the seventh article in the issue which was drafted and communicated by Dnyaneshwar et al., Along with the pharmacological studies on animals, in-silico molecular docking studies also suggested that lignans were preferentially more active due to strong binding affinity against pro-inflammatory cytokines; IL-1, IL-6, and TNF-. A potential hepatoprotective effect was offered by this lignans. Exploiting a remarkable anti-neurodegenerating potential of indole alkaloids and semisynthetic indole derivatives was the eighth article in the issue commenced by Luiz et al., The results did depict that the indolyl-hydantoin and indolylmethyl-thiohydantoin rings might consists of good scaffolds for the development of new MAO-A inhibitors possessing neuroprotective properties. A review on novel insights of biological entity from enyne derivatives was the last article of the issue. The review focused on isolation, biological activity, and biosynthetic routes of enynes. The article also emphasized on different synthetic methodologies developed for the synthesis of compounds containing enyne functional group. Guest editors would like to express their deep gratitude to the journal as well as the eminent researchers worldwide who have contributed such masterpieces to the journal under this special issue. In silico studies and docking studies would not only aid in betterment of pharmacological activities but also pave a novel path in development of new drug entities. REFERENCES [1] [2] [3]
Abe, F.; Chen, R.F.; Yamauchi, T. Minor iridoids from the roots of Plumeria acutifolia. Chem. Pharm. Bull., 1988, 36(3), 2784–2789. Sharma, N.K; Jha, K.K.; Priyanka. Molecular docking: an overview. J. Adv. Sci. Res., 2010, 1(2), 67-72. Singla, R.K. Mechanistic evidence to support the anti-hepatitis B viral activity of multifunctional scaffold & conformationally restricted magnolol. Natl. Acad. Sci. Lett., 2014, 37(1), 45-50.
